# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/71e6c6ac-284b-4249-95dd-5ea1629d58c7/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 TcP4 / Pbca (61) / materials id 28026](https://mdr.nims.go.jp/datasets/1f3b7640-4df7-4cad-94bb-0a8657342c1a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 06:43:18]-------------------------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: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbca (61)Number of symmetry operations in supercell: 16------------------------------ primitive cell ------------------------------Lattice vectors: a 6.212220640000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.167983000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.799997500000000Atomic positions (fractional): *1 P 0.99621832039217 0.20822721345028 0.43210573762570 30.974 2 P 0.49621832039217 0.29177278654972 0.56789426237430 30.974 3 P 0.00378167960783 0.70822721345028 0.06789426237430 30.974 4 P 0.50378167960783 0.79177278654972 0.93210573762570 30.974 5 P 0.00378167960783 0.79177278654972 0.56789426237430 30.974 6 P 0.50378167960783 0.70822721345028 0.43210573762570 30.974 7 P 0.99621832039217 0.29177278654972 0.93210573762570 30.974 8 P 0.49621832039217 0.20822721345028 0.06789426237430 30.974 *9 P 0.06051133603496 0.28025619339055 0.23551261643465 30.974 10 P 0.56051133603496 0.21974380660945 0.76448738356535 30.974 11 P 0.93948866396504 0.78025619339055 0.26448738356535 30.974 12 P 0.43948866396504 0.71974380660945 0.73551261643465 30.974 13 P 0.93948866396504 0.71974380660945 0.76448738356535 30.974 14 P 0.43948866396504 0.78025619339055 0.23551261643465 30.974 15 P 0.06051133603496 0.21974380660945 0.73551261643465 30.974 16 P 0.56051133603496 0.28025619339055 0.26448738356535 30.974 *17 P 0.18866186058973 0.94694294538322 0.23784210504931 30.974 18 P 0.68866186058973 0.55305705461678 0.76215789495069 30.974 19 P 0.81133813941027 0.44694294538322 0.26215789495069 30.974 20 P 0.31133813941027 0.05305705461678 0.73784210504931 30.974 21 P 0.81133813941027 0.05305705461678 0.76215789495069 30.974 22 P 0.31133813941027 0.44694294538322 0.23784210504931 30.974 23 P 0.18866186058973 0.55305705461678 0.73784210504931 30.974 24 P 0.68866186058973 0.94694294538322 0.26215789495069 30.974 *25 P 0.75507244176279 0.04353839129331 0.08072162975320 30.974 26 P 0.25507244176279 0.45646160870669 0.91927837024680 30.974 27 P 0.24492755823720 0.54353839129331 0.41927837024680 30.974 28 P 0.74492755823721 0.95646160870669 0.58072162975320 30.974 29 P 0.24492755823720 0.95646160870669 0.91927837024680 30.974 30 P 0.74492755823721 0.54353839129331 0.08072162975320 30.974 31 P 0.75507244176279 0.45646160870669 0.58072162975320 30.974 32 P 0.25507244176279 0.04353839129331 0.41927837024680 30.974 *33 Tc 0.62002123224125 0.10926785422861 0.42474328241501 98.000 34 Tc 0.12002123224125 0.39073214577139 0.57525671758499 98.000 35 Tc 0.37997876775875 0.60926785422861 0.07525671758499 98.000 36 Tc 0.87997876775875 0.89073214577139 0.92474328241501 98.000 37 Tc 0.37997876775875 0.89073214577139 0.57525671758499 98.000 38 Tc 0.87997876775875 0.60926785422861 0.42474328241501 98.000 39 Tc 0.62002123224125 0.39073214577139 0.92474328241501 98.000 40 Tc 0.12002123224125 0.10926785422861 0.07525671758499 98.000-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.212220640000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.167983000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.799997500000000Atomic positions (fractional): *1 P 0.99621832039217 0.20822721345028 0.43210573762570 30.974 > 1 2 P 0.49621832039217 0.29177278654972 0.56789426237430 30.974 > 2 3 P 0.00378167960783 0.70822721345028 0.06789426237430 30.974 > 3 4 P 0.50378167960783 0.79177278654972 0.93210573762570 30.974 > 4 5 P 0.00378167960783 0.79177278654972 0.56789426237430 30.974 > 5 6 P 0.50378167960783 0.70822721345028 0.43210573762570 30.974 > 6 7 P 0.99621832039217 0.29177278654972 0.93210573762570 30.974 > 7 8 P 0.49621832039217 0.20822721345028 0.06789426237430 30.974 > 8 *9 P 0.06051133603496 0.28025619339055 0.23551261643465 30.974 > 9 10 P 0.56051133603496 0.21974380660945 0.76448738356535 30.974 > 10 11 P 0.93948866396504 0.78025619339055 0.26448738356535 30.974 > 11 12 P 0.43948866396504 0.71974380660945 0.73551261643465 30.974 > 12 13 P 0.93948866396504 0.71974380660945 0.76448738356535 30.974 > 13 14 P 0.43948866396504 0.78025619339055 0.23551261643465 30.974 > 14 15 P 0.06051133603496 0.21974380660945 0.73551261643465 30.974 > 15 16 P 0.56051133603496 0.28025619339055 0.26448738356535 30.974 > 16 *17 P 0.18866186058973 0.94694294538322 0.23784210504931 30.974 > 17 18 P 0.68866186058973 0.55305705461678 0.76215789495069 30.974 > 18 19 P 0.81133813941027 0.44694294538322 0.26215789495069 30.974 > 19 20 P 0.31133813941027 0.05305705461678 0.73784210504931 30.974 > 20 21 P 0.81133813941027 0.05305705461678 0.76215789495069 30.974 > 21 22 P 0.31133813941027 0.44694294538322 0.23784210504931 30.974 > 22 23 P 0.18866186058973 0.55305705461678 0.73784210504931 30.974 > 23 24 P 0.68866186058973 0.94694294538322 0.26215789495069 30.974 > 24 *25 P 0.75507244176279 0.04353839129331 0.08072162975320 30.974 > 25 26 P 0.25507244176279 0.45646160870669 0.91927837024680 30.974 > 26 27 P 0.24492755823720 0.54353839129331 0.41927837024680 30.974 > 27 28 P 0.74492755823721 0.95646160870669 0.58072162975320 30.974 > 28 29 P 0.24492755823720 0.95646160870669 0.91927837024680 30.974 > 29 30 P 0.74492755823721 0.54353839129331 0.08072162975320 30.974 > 30 31 P 0.75507244176279 0.45646160870669 0.58072162975320 30.974 > 31 32 P 0.25507244176279 0.04353839129331 0.41927837024680 30.974 > 32 *33 Tc 0.62002123224125 0.10926785422861 0.42474328241501 98.000 > 33 34 Tc 0.12002123224125 0.39073214577139 0.57525671758499 98.000 > 34 35 Tc 0.37997876775875 0.60926785422861 0.07525671758499 98.000 > 35 36 Tc 0.87997876775875 0.89073214577139 0.92474328241501 98.000 > 36 37 Tc 0.37997876775875 0.89073214577139 0.57525671758499 98.000 > 37 38 Tc 0.87997876775875 0.60926785422861 0.42474328241501 98.000 > 38 39 Tc 0.62002123224125 0.39073214577139 0.92474328241501 98.000 > 39 40 Tc 0.12002123224125 0.10926785422861 0.07525671758499 98.000 > 40-------------------------------- super cell --------------------------------Lattice vectors: a 12.424441280000003 0.000000000000000 0.000000000000000 b 0.000000000000000 9.167983000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.799997500000000Atomic positions (fractional): *1 P 0.49810916019608 0.20822721345028 0.43210573762570 30.974 > 1 2 P 0.99810916019608 0.20822721345028 0.43210573762570 30.974 > 1 3 P 0.24810916019608 0.29177278654972 0.56789426237430 30.974 > 2 4 P 0.74810916019608 0.29177278654972 0.56789426237430 30.974 > 2 5 P 0.00189083980392 0.70822721345028 0.06789426237430 30.974 > 3 6 P 0.50189083980392 0.70822721345028 0.06789426237430 30.974 > 3 7 P 0.25189083980392 0.79177278654972 0.93210573762570 30.974 > 4 8 P 0.75189083980392 0.79177278654972 0.93210573762570 30.974 > 4 9 P 0.00189083980392 0.79177278654972 0.56789426237430 30.974 > 5 10 P 0.50189083980392 0.79177278654972 0.56789426237430 30.974 > 5 11 P 0.25189083980392 0.70822721345028 0.43210573762570 30.974 > 6 12 P 0.75189083980392 0.70822721345028 0.43210573762570 30.974 > 6 13 P 0.49810916019608 0.29177278654972 0.93210573762570 30.974 > 7 14 P 0.99810916019608 0.29177278654972 0.93210573762570 30.974 > 7 15 P 0.24810916019608 0.20822721345028 0.06789426237430 30.974 > 8 16 P 0.74810916019608 0.20822721345028 0.06789426237430 30.974 > 8 *17 P 0.03025566801748 0.28025619339055 0.23551261643465 30.974 > 9 18 P 0.53025566801748 0.28025619339055 0.23551261643465 30.974 > 9 19 P 0.28025566801748 0.21974380660945 0.76448738356535 30.974 > 10 20 P 0.78025566801748 0.21974380660945 0.76448738356535 30.974 > 10 21 P 0.46974433198252 0.78025619339055 0.26448738356535 30.974 > 11 22 P 0.96974433198252 0.78025619339055 0.26448738356535 30.974 > 11 23 P 0.21974433198252 0.71974380660945 0.73551261643465 30.974 > 12 24 P 0.71974433198252 0.71974380660945 0.73551261643465 30.974 > 12 25 P 0.46974433198252 0.71974380660945 0.76448738356535 30.974 > 13 26 P 0.96974433198252 0.71974380660945 0.76448738356535 30.974 > 13 27 P 0.21974433198252 0.78025619339055 0.23551261643465 30.974 > 14 28 P 0.71974433198252 0.78025619339055 0.23551261643465 30.974 > 14 29 P 0.03025566801748 0.21974380660945 0.73551261643465 30.974 > 15 30 P 0.53025566801748 0.21974380660945 0.73551261643465 30.974 > 15 31 P 0.28025566801748 0.28025619339055 0.26448738356535 30.974 > 16 32 P 0.78025566801748 0.28025619339055 0.26448738356535 30.974 > 16 *33 P 0.09433093029487 0.94694294538322 0.23784210504931 30.974 > 17 34 P 0.59433093029487 0.94694294538322 0.23784210504931 30.974 > 17 35 P 0.34433093029487 0.55305705461678 0.76215789495069 30.974 > 18 36 P 0.84433093029487 0.55305705461678 0.76215789495069 30.974 > 18 37 P 0.40566906970513 0.44694294538322 0.26215789495069 30.974 > 19 38 P 0.90566906970513 0.44694294538322 0.26215789495069 30.974 > 19 39 P 0.15566906970513 0.05305705461678 0.73784210504931 30.974 > 20 40 P 0.65566906970513 0.05305705461678 0.73784210504931 30.974 > 20 41 P 0.40566906970513 0.05305705461678 0.76215789495069 30.974 > 21 42 P 0.90566906970513 0.05305705461678 0.76215789495069 30.974 > 21 43 P 0.15566906970513 0.44694294538322 0.23784210504931 30.974 > 22 44 P 0.65566906970513 0.44694294538322 0.23784210504931 30.974 > 22 45 P 0.09433093029487 0.55305705461678 0.73784210504931 30.974 > 23 46 P 0.59433093029487 0.55305705461678 0.73784210504931 30.974 > 23 47 P 0.34433093029487 0.94694294538322 0.26215789495069 30.974 > 24 48 P 0.84433093029487 0.94694294538322 0.26215789495069 30.974 > 24 *49 P 0.37753622088140 0.04353839129331 0.08072162975320 30.974 > 25 50 P 0.87753622088140 0.04353839129331 0.08072162975320 30.974 > 25 51 P 0.12753622088140 0.45646160870669 0.91927837024680 30.974 > 26 52 P 0.62753622088140 0.45646160870669 0.91927837024680 30.974 > 26 53 P 0.12246377911860 0.54353839129331 0.41927837024680 30.974 > 27 54 P 0.62246377911860 0.54353839129331 0.41927837024680 30.974 > 27 55 P 0.37246377911860 0.95646160870669 0.58072162975320 30.974 > 28 56 P 0.87246377911860 0.95646160870669 0.58072162975320 30.974 > 28 57 P 0.12246377911860 0.95646160870669 0.91927837024680 30.974 > 29 58 P 0.62246377911860 0.95646160870669 0.91927837024680 30.974 > 29 59 P 0.37246377911860 0.54353839129331 0.08072162975320 30.974 > 30 60 P 0.87246377911860 0.54353839129331 0.08072162975320 30.974 > 30 61 P 0.37753622088140 0.45646160870669 0.58072162975320 30.974 > 31 62 P 0.87753622088140 0.45646160870669 0.58072162975320 30.974 > 31 63 P 0.12753622088140 0.04353839129331 0.41927837024680 30.974 > 32 64 P 0.62753622088140 0.04353839129331 0.41927837024680 30.974 > 32 *65 Tc 0.31001061612063 0.10926785422861 0.42474328241501 98.000 > 33 66 Tc 0.81001061612063 0.10926785422861 0.42474328241501 98.000 > 33 67 Tc 0.06001061612063 0.39073214577139 0.57525671758499 98.000 > 34 68 Tc 0.56001061612063 0.39073214577139 0.57525671758499 98.000 > 34 69 Tc 0.18998938387937 0.60926785422861 0.07525671758499 98.000 > 35 70 Tc 0.68998938387937 0.60926785422861 0.07525671758499 98.000 > 35 71 Tc 0.43998938387937 0.89073214577139 0.92474328241501 98.000 > 36 72 Tc 0.93998938387937 0.89073214577139 0.92474328241501 98.000 > 36 73 Tc 0.18998938387937 0.89073214577139 0.57525671758499 98.000 > 37 74 Tc 0.68998938387937 0.89073214577139 0.57525671758499 98.000 > 37 75 Tc 0.43998938387937 0.60926785422861 0.42474328241501 98.000 > 38 76 Tc 0.93998938387937 0.60926785422861 0.42474328241501 98.000 > 38 77 Tc 0.31001061612063 0.39073214577139 0.92474328241501 98.000 > 39 78 Tc 0.81001061612063 0.39073214577139 0.92474328241501 98.000 > 39 79 Tc 0.06001061612063 0.10926785422861 0.07525671758499 98.000 > 40 80 Tc 0.56001061612063 0.10926785422861 0.07525671758499 98.000 > 40----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 18.1105492 0.0000000 0.0000000 0.0000000 19.0909736 0.0000000 0.0000000 0.0000000 18.3314505-------------------------- Born effective charges -------------------------- 1 P 2.1130149 0.1279080 -0.2838953 0.4275857 1.8781935 -0.0710935 -0.0853599 0.4637974 1.9726771 2 P 2.1130149 -0.1279080 0.2838953 -0.4275857 1.8781935 -0.0710935 0.0853599 0.4637974 1.9726771 3 P 2.1130149 -0.1279080 -0.2838953 -0.4275857 1.8781935 0.0710935 -0.0853599 -0.4637974 1.9726771 4 P 2.1130149 0.1279080 0.2838953 0.4275857 1.8781935 0.0710935 0.0853599 -0.4637974 1.9726771 5 P 2.1130149 0.1279080 -0.2838953 0.4275857 1.8781935 -0.0710935 -0.0853599 0.4637974 1.9726771 6 P 2.1130149 -0.1279080 0.2838953 -0.4275857 1.8781935 -0.0710935 0.0853599 0.4637974 1.9726771 7 P 2.1130149 -0.1279080 -0.2838953 -0.4275857 1.8781935 0.0710935 -0.0853599 -0.4637974 1.9726771 8 P 2.1130149 0.1279080 0.2838953 0.4275857 1.8781935 0.0710935 0.0853599 -0.4637974 1.9726771 9 P 0.7071109 0.1873847 -0.2610988 0.3771467 1.2451388 0.6140186 -0.1973642 0.5430400 1.0243216 10 P 0.7071109 -0.1873847 0.2610988 -0.3771467 1.2451388 0.6140186 0.1973642 0.5430400 1.0243216 11 P 0.7071109 -0.1873847 -0.2610988 -0.3771467 1.2451388 -0.6140186 -0.1973642 -0.5430400 1.0243216 12 P 0.7071109 0.1873847 0.2610988 0.3771467 1.2451388 -0.6140186 0.1973642 -0.5430400 1.0243216 13 P 0.7071109 0.1873847 -0.2610988 0.3771467 1.2451388 0.6140186 -0.1973642 0.5430400 1.0243216 14 P 0.7071109 -0.1873847 0.2610988 -0.3771467 1.2451388 0.6140186 0.1973642 0.5430400 1.0243216 15 P 0.7071109 -0.1873847 -0.2610988 -0.3771467 1.2451388 -0.6140186 -0.1973642 -0.5430400 1.0243216 16 P 0.7071109 0.1873847 0.2610988 0.3771467 1.2451388 -0.6140186 0.1973642 -0.5430400 1.0243216 17 P 1.0643101 -0.0057002 0.2504560 0.2688526 1.5310410 -0.6336360 0.2990180 -0.6050201 1.2166948 18 P 1.0643101 0.0057002 -0.2504560 -0.2688526 1.5310410 -0.6336360 -0.2990180 -0.6050201 1.2166948 19 P 1.0643101 0.0057002 0.2504560 -0.2688526 1.5310410 0.6336360 0.2990180 0.6050201 1.2166948 20 P 1.0643101 -0.0057002 -0.2504560 0.2688526 1.5310410 0.6336360 -0.2990180 0.6050201 1.2166948 21 P 1.0643101 -0.0057002 0.2504560 0.2688526 1.5310410 -0.6336360 0.2990180 -0.6050201 1.2166948 22 P 1.0643101 0.0057002 -0.2504560 -0.2688526 1.5310410 -0.6336360 -0.2990180 -0.6050201 1.2166948 23 P 1.0643101 0.0057002 0.2504560 -0.2688526 1.5310410 0.6336360 0.2990180 0.6050201 1.2166948 24 P 1.0643101 -0.0057002 -0.2504560 0.2688526 1.5310410 0.6336360 -0.2990180 0.6050201 1.2166948 25 P 2.2265071 -0.0906293 0.1503643 -0.0914304 2.2879592 -0.0138409 0.0043669 0.5387734 2.5084594 26 P 2.2265071 0.0906293 -0.1503643 0.0914304 2.2879592 -0.0138409 -0.0043669 0.5387734 2.5084594 27 P 2.2265071 0.0906293 0.1503643 0.0914304 2.2879592 0.0138409 0.0043669 -0.5387734 2.5084594 28 P 2.2265071 -0.0906293 -0.1503643 -0.0914304 2.2879592 0.0138409 -0.0043669 -0.5387734 2.5084594 29 P 2.2265071 -0.0906293 0.1503643 -0.0914304 2.2879592 -0.0138409 0.0043669 0.5387734 2.5084594 30 P 2.2265071 0.0906293 -0.1503643 0.0914304 2.2879592 -0.0138409 -0.0043669 0.5387734 2.5084594 31 P 2.2265071 0.0906293 0.1503643 0.0914304 2.2879592 0.0138409 0.0043669 -0.5387734 2.5084594 32 P 2.2265071 -0.0906293 -0.1503643 -0.0914304 2.2879592 0.0138409 -0.0043669 -0.5387734 2.5084594 33 Tc -6.1109430 -0.4053707 0.1442560 -0.7517553 -6.9423325 0.4223861 0.1158855 0.7054794 -6.7221529 34 Tc -6.1109430 0.4053707 -0.1442560 0.7517553 -6.9423325 0.4223861 -0.1158855 0.7054794 -6.7221529 35 Tc -6.1109430 0.4053707 0.1442560 0.7517553 -6.9423325 -0.4223861 0.1158855 -0.7054794 -6.7221529 36 Tc -6.1109430 -0.4053707 -0.1442560 -0.7517553 -6.9423325 -0.4223861 -0.1158855 -0.7054794 -6.7221529 37 Tc -6.1109430 -0.4053707 0.1442560 -0.7517553 -6.9423325 0.4223861 0.1158855 0.7054794 -6.7221529 38 Tc -6.1109430 0.4053707 -0.1442560 0.7517553 -6.9423325 0.4223861 -0.1158855 0.7054794 -6.7221529 39 Tc -6.1109430 0.4053707 0.1442560 0.7517553 -6.9423325 -0.4223861 0.1158855 -0.7054794 -6.7221529 40 Tc -6.1109430 -0.4053707 -0.1442560 -0.7517553 -6.9423325 -0.4223861 -0.1158855 -0.7054794 -6.7221529----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 240/240Permutation basis: 14520/14520Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1890Number of blocks in projector: 1890Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 230Use standard eigh solver.Tree of FC basis block matrices:- (1890, 1845), data: False|-- (230, 225), data: True|-- (230, 225), data: True|-- (230, 225), data: True|-- (400, 390), data: True|-- (400, 390), data: True|-- (400, 390), data: True-----Solver_atoms: 1 -- 80 / 80Time (Solver_compr_matrix_reshape): 0.002Solver_block: 100 / 640 - Time: 2.166Solver_block: 200 / 640 - Time: 2.164Solver_block: 300 / 640 - Time: 2.156Solver_block: 400 / 640 - Time: 2.167Solver_block: 500 / 640 - Time: 2.157Solver_block: 600 / 640 - Time: 2.159Solver_block: 640 / 640 - Time: 0.925Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.941--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240Permutation basis: 14520/14520Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1890Number of blocks in projector: 1890Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 230Use standard eigh solver.Tree of FC basis block matrices:- (1890, 1845), data: False|-- (230, 225), data: True|-- (230, 225), data: True|-- (230, 225), data: True|-- (400, 390), data: True|-- (400, 390), data: True|-- (400, 390), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 06:43:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:43:52]-------------------------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): [2 1 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbca (61)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.212220640000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.167983000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.799997500000000Atomic positions (fractional): 1 P 0.99621832039217 0.20822721345028 0.43210573762570 30.974 2 P 0.49621832039217 0.29177278654972 0.56789426237430 30.974 3 P 0.00378167960783 0.70822721345028 0.06789426237430 30.974 4 P 0.50378167960783 0.79177278654972 0.93210573762570 30.974 5 P 0.00378167960783 0.79177278654972 0.56789426237430 30.974 6 P 0.50378167960783 0.70822721345028 0.43210573762570 30.974 7 P 0.99621832039217 0.29177278654972 0.93210573762570 30.974 8 P 0.49621832039217 0.20822721345028 0.06789426237430 30.974 9 P 0.06051133603496 0.28025619339055 0.23551261643465 30.974 10 P 0.56051133603496 0.21974380660945 0.76448738356535 30.974 11 P 0.93948866396504 0.78025619339055 0.26448738356535 30.974 12 P 0.43948866396504 0.71974380660945 0.73551261643465 30.974 13 P 0.93948866396504 0.71974380660945 0.76448738356535 30.974 14 P 0.43948866396504 0.78025619339055 0.23551261643465 30.974 15 P 0.06051133603496 0.21974380660945 0.73551261643465 30.974 16 P 0.56051133603496 0.28025619339055 0.26448738356535 30.974 17 P 0.18866186058973 0.94694294538322 0.23784210504931 30.974 18 P 0.68866186058973 0.55305705461678 0.76215789495069 30.974 19 P 0.81133813941027 0.44694294538322 0.26215789495069 30.974 20 P 0.31133813941027 0.05305705461678 0.73784210504931 30.974 21 P 0.81133813941027 0.05305705461678 0.76215789495069 30.974 22 P 0.31133813941027 0.44694294538322 0.23784210504931 30.974 23 P 0.18866186058973 0.55305705461678 0.73784210504931 30.974 24 P 0.68866186058973 0.94694294538322 0.26215789495069 30.974 25 P 0.75507244176279 0.04353839129331 0.08072162975320 30.974 26 P 0.25507244176279 0.45646160870669 0.91927837024680 30.974 27 P 0.24492755823720 0.54353839129331 0.41927837024680 30.974 28 P 0.74492755823721 0.95646160870669 0.58072162975320 30.974 29 P 0.24492755823720 0.95646160870669 0.91927837024680 30.974 30 P 0.74492755823721 0.54353839129331 0.08072162975320 30.974 31 P 0.75507244176279 0.45646160870669 0.58072162975320 30.974 32 P 0.25507244176279 0.04353839129331 0.41927837024680 30.974 33 Tc 0.62002123224125 0.10926785422861 0.42474328241501 98.000 34 Tc 0.12002123224125 0.39073214577139 0.57525671758499 98.000 35 Tc 0.37997876775875 0.60926785422861 0.07525671758499 98.000 36 Tc 0.87997876775875 0.89073214577139 0.92474328241501 98.000 37 Tc 0.37997876775875 0.89073214577139 0.57525671758499 98.000 38 Tc 0.87997876775875 0.60926785422861 0.42474328241501 98.000 39 Tc 0.62002123224125 0.39073214577139 0.92474328241501 98.000 40 Tc 0.12002123224125 0.10926785422861 0.07525671758499 98.000-------------------------------- supercell ---------------------------------Lattice vectors: a 12.424441280000003 0.000000000000000 0.000000000000000 b 0.000000000000000 9.167983000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.799997500000000Atomic positions (fractional): 1 P 0.49810916019608 0.20822721345028 0.43210573762570 30.974 > 1 2 P 0.99810916019608 0.20822721345028 0.43210573762570 30.974 > 1 3 P 0.24810916019608 0.29177278654972 0.56789426237430 30.974 > 3 4 P 0.74810916019608 0.29177278654972 0.56789426237430 30.974 > 3 5 P 0.00189083980392 0.70822721345028 0.06789426237430 30.974 > 5 6 P 0.50189083980392 0.70822721345028 0.06789426237430 30.974 > 5 7 P 0.25189083980392 0.79177278654972 0.93210573762570 30.974 > 7 8 P 0.75189083980392 0.79177278654972 0.93210573762570 30.974 > 7 9 P 0.00189083980392 0.79177278654972 0.56789426237430 30.974 > 9 10 P 0.50189083980392 0.79177278654972 0.56789426237430 30.974 > 9 11 P 0.25189083980392 0.70822721345028 0.43210573762570 30.974 > 11 12 P 0.75189083980392 0.70822721345028 0.43210573762570 30.974 > 11 13 P 0.49810916019608 0.29177278654972 0.93210573762570 30.974 > 13 14 P 0.99810916019608 0.29177278654972 0.93210573762570 30.974 > 13 15 P 0.24810916019608 0.20822721345028 0.06789426237430 30.974 > 15 16 P 0.74810916019608 0.20822721345028 0.06789426237430 30.974 > 15 17 P 0.03025566801748 0.28025619339055 0.23551261643465 30.974 > 17 18 P 0.53025566801748 0.28025619339055 0.23551261643465 30.974 > 17 19 P 0.28025566801748 0.21974380660945 0.76448738356535 30.974 > 19 20 P 0.78025566801748 0.21974380660945 0.76448738356535 30.974 > 19 21 P 0.46974433198252 0.78025619339055 0.26448738356535 30.974 > 21 22 P 0.96974433198252 0.78025619339055 0.26448738356535 30.974 > 21 23 P 0.21974433198252 0.71974380660945 0.73551261643465 30.974 > 23 24 P 0.71974433198252 0.71974380660945 0.73551261643465 30.974 > 23 25 P 0.46974433198252 0.71974380660945 0.76448738356535 30.974 > 25 26 P 0.96974433198252 0.71974380660945 0.76448738356535 30.974 > 25 27 P 0.21974433198252 0.78025619339055 0.23551261643465 30.974 > 27 28 P 0.71974433198252 0.78025619339055 0.23551261643465 30.974 > 27 29 P 0.03025566801748 0.21974380660945 0.73551261643465 30.974 > 29 30 P 0.53025566801748 0.21974380660945 0.73551261643465 30.974 > 29 31 P 0.28025566801748 0.28025619339055 0.26448738356535 30.974 > 31 32 P 0.78025566801748 0.28025619339055 0.26448738356535 30.974 > 31 33 P 0.09433093029487 0.94694294538322 0.23784210504931 30.974 > 33 34 P 0.59433093029487 0.94694294538322 0.23784210504931 30.974 > 33 35 P 0.34433093029487 0.55305705461678 0.76215789495069 30.974 > 35 36 P 0.84433093029487 0.55305705461678 0.76215789495069 30.974 > 35 37 P 0.40566906970513 0.44694294538322 0.26215789495069 30.974 > 37 38 P 0.90566906970513 0.44694294538322 0.26215789495069 30.974 > 37 39 P 0.15566906970513 0.05305705461678 0.73784210504931 30.974 > 39 40 P 0.65566906970513 0.05305705461678 0.73784210504931 30.974 > 39 41 P 0.40566906970513 0.05305705461678 0.76215789495069 30.974 > 41 42 P 0.90566906970513 0.05305705461678 0.76215789495069 30.974 > 41 43 P 0.15566906970513 0.44694294538322 0.23784210504931 30.974 > 43 44 P 0.65566906970513 0.44694294538322 0.23784210504931 30.974 > 43 45 P 0.09433093029487 0.55305705461678 0.73784210504931 30.974 > 45 46 P 0.59433093029487 0.55305705461678 0.73784210504931 30.974 > 45 47 P 0.34433093029487 0.94694294538322 0.26215789495069 30.974 > 47 48 P 0.84433093029487 0.94694294538322 0.26215789495069 30.974 > 47 49 P 0.37753622088140 0.04353839129331 0.08072162975320 30.974 > 49 50 P 0.87753622088140 0.04353839129331 0.08072162975320 30.974 > 49 51 P 0.12753622088140 0.45646160870669 0.91927837024680 30.974 > 51 52 P 0.62753622088140 0.45646160870669 0.91927837024680 30.974 > 51 53 P 0.12246377911860 0.54353839129331 0.41927837024680 30.974 > 53 54 P 0.62246377911860 0.54353839129331 0.41927837024680 30.974 > 53 55 P 0.37246377911860 0.95646160870669 0.58072162975320 30.974 > 55 56 P 0.87246377911860 0.95646160870669 0.58072162975320 30.974 > 55 57 P 0.12246377911860 0.95646160870669 0.91927837024680 30.974 > 57 58 P 0.62246377911860 0.95646160870669 0.91927837024680 30.974 > 57 59 P 0.37246377911860 0.54353839129331 0.08072162975320 30.974 > 59 60 P 0.87246377911860 0.54353839129331 0.08072162975320 30.974 > 59 61 P 0.37753622088140 0.45646160870669 0.58072162975320 30.974 > 61 62 P 0.87753622088140 0.45646160870669 0.58072162975320 30.974 > 61 63 P 0.12753622088140 0.04353839129331 0.41927837024680 30.974 > 63 64 P 0.62753622088140 0.04353839129331 0.41927837024680 30.974 > 63 65 Tc 0.31001061612063 0.10926785422861 0.42474328241501 98.000 > 65 66 Tc 0.81001061612063 0.10926785422861 0.42474328241501 98.000 > 65 67 Tc 0.06001061612063 0.39073214577139 0.57525671758499 98.000 > 67 68 Tc 0.56001061612063 0.39073214577139 0.57525671758499 98.000 > 67 69 Tc 0.18998938387937 0.60926785422861 0.07525671758499 98.000 > 69 70 Tc 0.68998938387937 0.60926785422861 0.07525671758499 98.000 > 69 71 Tc 0.43998938387937 0.89073214577139 0.92474328241501 98.000 > 71 72 Tc 0.93998938387937 0.89073214577139 0.92474328241501 98.000 > 71 73 Tc 0.18998938387937 0.89073214577139 0.57525671758499 98.000 > 73 74 Tc 0.68998938387937 0.89073214577139 0.57525671758499 98.000 > 73 75 Tc 0.43998938387937 0.60926785422861 0.42474328241501 98.000 > 75 76 Tc 0.93998938387937 0.60926785422861 0.42474328241501 98.000 > 75 77 Tc 0.31001061612063 0.39073214577139 0.92474328241501 98.000 > 77 78 Tc 0.81001061612063 0.39073214577139 0.92474328241501 98.000 > 77 79 Tc 0.06001061612063 0.10926785422861 0.07525671758499 98.000 > 79 80 Tc 0.56001061612063 0.10926785422861 0.07525671758499 98.000 > 79----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 18.1105492 0.0000000 0.0000000 0.0000000 19.0909736 0.0000000 0.0000000 0.0000000 18.3314505-------------------------- Born effective charges -------------------------- 1 P 2.1130149 0.1279080 -0.2838953 0.4275857 1.8781935 -0.0710935 -0.0853599 0.4637974 1.9726771 2 P 2.1130149 -0.1279080 0.2838953 -0.4275857 1.8781935 -0.0710935 0.0853599 0.4637974 1.9726771 3 P 2.1130149 -0.1279080 -0.2838953 -0.4275857 1.8781935 0.0710935 -0.0853599 -0.4637974 1.9726771 4 P 2.1130149 0.1279080 0.2838953 0.4275857 1.8781935 0.0710935 0.0853599 -0.4637974 1.9726771 5 P 2.1130149 0.1279080 -0.2838953 0.4275857 1.8781935 -0.0710935 -0.0853599 0.4637974 1.9726771 6 P 2.1130149 -0.1279080 0.2838953 -0.4275857 1.8781935 -0.0710935 0.0853599 0.4637974 1.9726771 7 P 2.1130149 -0.1279080 -0.2838953 -0.4275857 1.8781935 0.0710935 -0.0853599 -0.4637974 1.9726771 8 P 2.1130149 0.1279080 0.2838953 0.4275857 1.8781935 0.0710935 0.0853599 -0.4637974 1.9726771 9 P 0.7071109 0.1873847 -0.2610988 0.3771467 1.2451388 0.6140186 -0.1973642 0.5430400 1.0243216 10 P 0.7071109 -0.1873847 0.2610988 -0.3771467 1.2451388 0.6140186 0.1973642 0.5430400 1.0243216 11 P 0.7071109 -0.1873847 -0.2610988 -0.3771467 1.2451388 -0.6140186 -0.1973642 -0.5430400 1.0243216 12 P 0.7071109 0.1873847 0.2610988 0.3771467 1.2451388 -0.6140186 0.1973642 -0.5430400 1.0243216 13 P 0.7071109 0.1873847 -0.2610988 0.3771467 1.2451388 0.6140186 -0.1973642 0.5430400 1.0243216 14 P 0.7071109 -0.1873847 0.2610988 -0.3771467 1.2451388 0.6140186 0.1973642 0.5430400 1.0243216 15 P 0.7071109 -0.1873847 -0.2610988 -0.3771467 1.2451388 -0.6140186 -0.1973642 -0.5430400 1.0243216 16 P 0.7071109 0.1873847 0.2610988 0.3771467 1.2451388 -0.6140186 0.1973642 -0.5430400 1.0243216 17 P 1.0643101 -0.0057002 0.2504560 0.2688526 1.5310410 -0.6336360 0.2990180 -0.6050201 1.2166948 18 P 1.0643101 0.0057002 -0.2504560 -0.2688526 1.5310410 -0.6336360 -0.2990180 -0.6050201 1.2166948 19 P 1.0643101 0.0057002 0.2504560 -0.2688526 1.5310410 0.6336360 0.2990180 0.6050201 1.2166948 20 P 1.0643101 -0.0057002 -0.2504560 0.2688526 1.5310410 0.6336360 -0.2990180 0.6050201 1.2166948 21 P 1.0643101 -0.0057002 0.2504560 0.2688526 1.5310410 -0.6336360 0.2990180 -0.6050201 1.2166948 22 P 1.0643101 0.0057002 -0.2504560 -0.2688526 1.5310410 -0.6336360 -0.2990180 -0.6050201 1.2166948 23 P 1.0643101 0.0057002 0.2504560 -0.2688526 1.5310410 0.6336360 0.2990180 0.6050201 1.2166948 24 P 1.0643101 -0.0057002 -0.2504560 0.2688526 1.5310410 0.6336360 -0.2990180 0.6050201 1.2166948 25 P 2.2265071 -0.0906293 0.1503643 -0.0914304 2.2879592 -0.0138409 0.0043669 0.5387734 2.5084594 26 P 2.2265071 0.0906293 -0.1503643 0.0914304 2.2879592 -0.0138409 -0.0043669 0.5387734 2.5084594 27 P 2.2265071 0.0906293 0.1503643 0.0914304 2.2879592 0.0138409 0.0043669 -0.5387734 2.5084594 28 P 2.2265071 -0.0906293 -0.1503643 -0.0914304 2.2879592 0.0138409 -0.0043669 -0.5387734 2.5084594 29 P 2.2265071 -0.0906293 0.1503643 -0.0914304 2.2879592 -0.0138409 0.0043669 0.5387734 2.5084594 30 P 2.2265071 0.0906293 -0.1503643 0.0914304 2.2879592 -0.0138409 -0.0043669 0.5387734 2.5084594 31 P 2.2265071 0.0906293 0.1503643 0.0914304 2.2879592 0.0138409 0.0043669 -0.5387734 2.5084594 32 P 2.2265071 -0.0906293 -0.1503643 -0.0914304 2.2879592 0.0138409 -0.0043669 -0.5387734 2.5084594 33 Tc -6.1109430 -0.4053707 0.1442560 -0.7517553 -6.9423325 0.4223861 0.1158855 0.7054794 -6.7221529 34 Tc -6.1109430 0.4053707 -0.1442560 0.7517553 -6.9423325 0.4223861 -0.1158855 0.7054794 -6.7221529 35 Tc -6.1109430 0.4053707 0.1442560 0.7517553 -6.9423325 -0.4223861 0.1158855 -0.7054794 -6.7221529 36 Tc -6.1109430 -0.4053707 -0.1442560 -0.7517553 -6.9423325 -0.4223861 -0.1158855 -0.7054794 -6.7221529 37 Tc -6.1109430 -0.4053707 0.1442560 -0.7517553 -6.9423325 0.4223861 0.1158855 0.7054794 -6.7221529 38 Tc -6.1109430 0.4053707 -0.1442560 0.7517553 -6.9423325 0.4223861 -0.1158855 0.7054794 -6.7221529 39 Tc -6.1109430 0.4053707 0.1442560 0.7517553 -6.9423325 -0.4223861 0.1158855 -0.7054794 -6.7221529 40 Tc -6.1109430 -0.4053707 -0.1442560 -0.7517553 -6.9423325 -0.4223861 -0.1158855 -0.7054794 -6.7221529----------------------------------------------------------------------------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[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 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[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 2026-01-08 06:44:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:44:09]-------------------------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): [2 1 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbca (61)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.212220640000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.167983000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.799997500000000Atomic positions (fractional): 1 P 0.99621832039217 0.20822721345028 0.43210573762570 30.974 2 P 0.49621832039217 0.29177278654972 0.56789426237430 30.974 3 P 0.00378167960783 0.70822721345028 0.06789426237430 30.974 4 P 0.50378167960783 0.79177278654972 0.93210573762570 30.974 5 P 0.00378167960783 0.79177278654972 0.56789426237430 30.974 6 P 0.50378167960783 0.70822721345028 0.43210573762570 30.974 7 P 0.99621832039217 0.29177278654972 0.93210573762570 30.974 8 P 0.49621832039217 0.20822721345028 0.06789426237430 30.974 9 P 0.06051133603496 0.28025619339055 0.23551261643465 30.974 10 P 0.56051133603496 0.21974380660945 0.76448738356535 30.974 11 P 0.93948866396504 0.78025619339055 0.26448738356535 30.974 12 P 0.43948866396504 0.71974380660945 0.73551261643465 30.974 13 P 0.93948866396504 0.71974380660945 0.76448738356535 30.974 14 P 0.43948866396504 0.78025619339055 0.23551261643465 30.974 15 P 0.06051133603496 0.21974380660945 0.73551261643465 30.974 16 P 0.56051133603496 0.28025619339055 0.26448738356535 30.974 17 P 0.18866186058973 0.94694294538322 0.23784210504931 30.974 18 P 0.68866186058973 0.55305705461678 0.76215789495069 30.974 19 P 0.81133813941027 0.44694294538322 0.26215789495069 30.974 20 P 0.31133813941027 0.05305705461678 0.73784210504931 30.974 21 P 0.81133813941027 0.05305705461678 0.76215789495069 30.974 22 P 0.31133813941027 0.44694294538322 0.23784210504931 30.974 23 P 0.18866186058973 0.55305705461678 0.73784210504931 30.974 24 P 0.68866186058973 0.94694294538322 0.26215789495069 30.974 25 P 0.75507244176279 0.04353839129331 0.08072162975320 30.974 26 P 0.25507244176279 0.45646160870669 0.91927837024680 30.974 27 P 0.24492755823720 0.54353839129331 0.41927837024680 30.974 28 P 0.74492755823721 0.95646160870669 0.58072162975320 30.974 29 P 0.24492755823720 0.95646160870669 0.91927837024680 30.974 30 P 0.74492755823721 0.54353839129331 0.08072162975320 30.974 31 P 0.75507244176279 0.45646160870669 0.58072162975320 30.974 32 P 0.25507244176279 0.04353839129331 0.41927837024680 30.974 33 Tc 0.62002123224125 0.10926785422861 0.42474328241501 98.000 34 Tc 0.12002123224125 0.39073214577139 0.57525671758499 98.000 35 Tc 0.37997876775875 0.60926785422861 0.07525671758499 98.000 36 Tc 0.87997876775875 0.89073214577139 0.92474328241501 98.000 37 Tc 0.37997876775875 0.89073214577139 0.57525671758499 98.000 38 Tc 0.87997876775875 0.60926785422861 0.42474328241501 98.000 39 Tc 0.62002123224125 0.39073214577139 0.92474328241501 98.000 40 Tc 0.12002123224125 0.10926785422861 0.07525671758499 98.000-------------------------------- supercell ---------------------------------Lattice vectors: a 12.424441280000003 0.000000000000000 0.000000000000000 b 0.000000000000000 9.167983000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.799997500000000Atomic positions (fractional): 1 P 0.49810916019608 0.20822721345028 0.43210573762570 30.974 > 1 2 P 0.99810916019608 0.20822721345028 0.43210573762570 30.974 > 1 3 P 0.24810916019608 0.29177278654972 0.56789426237430 30.974 > 3 4 P 0.74810916019608 0.29177278654972 0.56789426237430 30.974 > 3 5 P 0.00189083980392 0.70822721345028 0.06789426237430 30.974 > 5 6 P 0.50189083980392 0.70822721345028 0.06789426237430 30.974 > 5 7 P 0.25189083980392 0.79177278654972 0.93210573762570 30.974 > 7 8 P 0.75189083980392 0.79177278654972 0.93210573762570 30.974 > 7 9 P 0.00189083980392 0.79177278654972 0.56789426237430 30.974 > 9 10 P 0.50189083980392 0.79177278654972 0.56789426237430 30.974 > 9 11 P 0.25189083980392 0.70822721345028 0.43210573762570 30.974 > 11 12 P 0.75189083980392 0.70822721345028 0.43210573762570 30.974 > 11 13 P 0.49810916019608 0.29177278654972 0.93210573762570 30.974 > 13 14 P 0.99810916019608 0.29177278654972 0.93210573762570 30.974 > 13 15 P 0.24810916019608 0.20822721345028 0.06789426237430 30.974 > 15 16 P 0.74810916019608 0.20822721345028 0.06789426237430 30.974 > 15 17 P 0.03025566801748 0.28025619339055 0.23551261643465 30.974 > 17 18 P 0.53025566801748 0.28025619339055 0.23551261643465 30.974 > 17 19 P 0.28025566801748 0.21974380660945 0.76448738356535 30.974 > 19 20 P 0.78025566801748 0.21974380660945 0.76448738356535 30.974 > 19 21 P 0.46974433198252 0.78025619339055 0.26448738356535 30.974 > 21 22 P 0.96974433198252 0.78025619339055 0.26448738356535 30.974 > 21 23 P 0.21974433198252 0.71974380660945 0.73551261643465 30.974 > 23 24 P 0.71974433198252 0.71974380660945 0.73551261643465 30.974 > 23 25 P 0.46974433198252 0.71974380660945 0.76448738356535 30.974 > 25 26 P 0.96974433198252 0.71974380660945 0.76448738356535 30.974 > 25 27 P 0.21974433198252 0.78025619339055 0.23551261643465 30.974 > 27 28 P 0.71974433198252 0.78025619339055 0.23551261643465 30.974 > 27 29 P 0.03025566801748 0.21974380660945 0.73551261643465 30.974 > 29 30 P 0.53025566801748 0.21974380660945 0.73551261643465 30.974 > 29 31 P 0.28025566801748 0.28025619339055 0.26448738356535 30.974 > 31 32 P 0.78025566801748 0.28025619339055 0.26448738356535 30.974 > 31 33 P 0.09433093029487 0.94694294538322 0.23784210504931 30.974 > 33 34 P 0.59433093029487 0.94694294538322 0.23784210504931 30.974 > 33 35 P 0.34433093029487 0.55305705461678 0.76215789495069 30.974 > 35 36 P 0.84433093029487 0.55305705461678 0.76215789495069 30.974 > 35 37 P 0.40566906970513 0.44694294538322 0.26215789495069 30.974 > 37 38 P 0.90566906970513 0.44694294538322 0.26215789495069 30.974 > 37 39 P 0.15566906970513 0.05305705461678 0.73784210504931 30.974 > 39 40 P 0.65566906970513 0.05305705461678 0.73784210504931 30.974 > 39 41 P 0.40566906970513 0.05305705461678 0.76215789495069 30.974 > 41 42 P 0.90566906970513 0.05305705461678 0.76215789495069 30.974 > 41 43 P 0.15566906970513 0.44694294538322 0.23784210504931 30.974 > 43 44 P 0.65566906970513 0.44694294538322 0.23784210504931 30.974 > 43 45 P 0.09433093029487 0.55305705461678 0.73784210504931 30.974 > 45 46 P 0.59433093029487 0.55305705461678 0.73784210504931 30.974 > 45 47 P 0.34433093029487 0.94694294538322 0.26215789495069 30.974 > 47 48 P 0.84433093029487 0.94694294538322 0.26215789495069 30.974 > 47 49 P 0.37753622088140 0.04353839129331 0.08072162975320 30.974 > 49 50 P 0.87753622088140 0.04353839129331 0.08072162975320 30.974 > 49 51 P 0.12753622088140 0.45646160870669 0.91927837024680 30.974 > 51 52 P 0.62753622088140 0.45646160870669 0.91927837024680 30.974 > 51 53 P 0.12246377911860 0.54353839129331 0.41927837024680 30.974 > 53 54 P 0.62246377911860 0.54353839129331 0.41927837024680 30.974 > 53 55 P 0.37246377911860 0.95646160870669 0.58072162975320 30.974 > 55 56 P 0.87246377911860 0.95646160870669 0.58072162975320 30.974 > 55 57 P 0.12246377911860 0.95646160870669 0.91927837024680 30.974 > 57 58 P 0.62246377911860 0.95646160870669 0.91927837024680 30.974 > 57 59 P 0.37246377911860 0.54353839129331 0.08072162975320 30.974 > 59 60 P 0.87246377911860 0.54353839129331 0.08072162975320 30.974 > 59 61 P 0.37753622088140 0.45646160870669 0.58072162975320 30.974 > 61 62 P 0.87753622088140 0.45646160870669 0.58072162975320 30.974 > 61 63 P 0.12753622088140 0.04353839129331 0.41927837024680 30.974 > 63 64 P 0.62753622088140 0.04353839129331 0.41927837024680 30.974 > 63 65 Tc 0.31001061612063 0.10926785422861 0.42474328241501 98.000 > 65 66 Tc 0.81001061612063 0.10926785422861 0.42474328241501 98.000 > 65 67 Tc 0.06001061612063 0.39073214577139 0.57525671758499 98.000 > 67 68 Tc 0.56001061612063 0.39073214577139 0.57525671758499 98.000 > 67 69 Tc 0.18998938387937 0.60926785422861 0.07525671758499 98.000 > 69 70 Tc 0.68998938387937 0.60926785422861 0.07525671758499 98.000 > 69 71 Tc 0.43998938387937 0.89073214577139 0.92474328241501 98.000 > 71 72 Tc 0.93998938387937 0.89073214577139 0.92474328241501 98.000 > 71 73 Tc 0.18998938387937 0.89073214577139 0.57525671758499 98.000 > 73 74 Tc 0.68998938387937 0.89073214577139 0.57525671758499 98.000 > 73 75 Tc 0.43998938387937 0.60926785422861 0.42474328241501 98.000 > 75 76 Tc 0.93998938387937 0.60926785422861 0.42474328241501 98.000 > 75 77 Tc 0.31001061612063 0.39073214577139 0.92474328241501 98.000 > 77 78 Tc 0.81001061612063 0.39073214577139 0.92474328241501 98.000 > 77 79 Tc 0.06001061612063 0.10926785422861 0.07525671758499 98.000 > 79 80 Tc 0.56001061612063 0.10926785422861 0.07525671758499 98.000 > 79----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 18.1105492 0.0000000 0.0000000 0.0000000 19.0909736 0.0000000 0.0000000 0.0000000 18.3314505-------------------------- Born effective charges -------------------------- 1 P 2.1130149 0.1279080 -0.2838953 0.4275857 1.8781935 -0.0710935 -0.0853599 0.4637974 1.9726771 2 P 2.1130149 -0.1279080 0.2838953 -0.4275857 1.8781935 -0.0710935 0.0853599 0.4637974 1.9726771 3 P 2.1130149 -0.1279080 -0.2838953 -0.4275857 1.8781935 0.0710935 -0.0853599 -0.4637974 1.9726771 4 P 2.1130149 0.1279080 0.2838953 0.4275857 1.8781935 0.0710935 0.0853599 -0.4637974 1.9726771 5 P 2.1130149 0.1279080 -0.2838953 0.4275857 1.8781935 -0.0710935 -0.0853599 0.4637974 1.9726771 6 P 2.1130149 -0.1279080 0.2838953 -0.4275857 1.8781935 -0.0710935 0.0853599 0.4637974 1.9726771 7 P 2.1130149 -0.1279080 -0.2838953 -0.4275857 1.8781935 0.0710935 -0.0853599 -0.4637974 1.9726771 8 P 2.1130149 0.1279080 0.2838953 0.4275857 1.8781935 0.0710935 0.0853599 -0.4637974 1.9726771 9 P 0.7071109 0.1873847 -0.2610988 0.3771467 1.2451388 0.6140186 -0.1973642 0.5430400 1.0243216 10 P 0.7071109 -0.1873847 0.2610988 -0.3771467 1.2451388 0.6140186 0.1973642 0.5430400 1.0243216 11 P 0.7071109 -0.1873847 -0.2610988 -0.3771467 1.2451388 -0.6140186 -0.1973642 -0.5430400 1.0243216 12 P 0.7071109 0.1873847 0.2610988 0.3771467 1.2451388 -0.6140186 0.1973642 -0.5430400 1.0243216 13 P 0.7071109 0.1873847 -0.2610988 0.3771467 1.2451388 0.6140186 -0.1973642 0.5430400 1.0243216 14 P 0.7071109 -0.1873847 0.2610988 -0.3771467 1.2451388 0.6140186 0.1973642 0.5430400 1.0243216 15 P 0.7071109 -0.1873847 -0.2610988 -0.3771467 1.2451388 -0.6140186 -0.1973642 -0.5430400 1.0243216 16 P 0.7071109 0.1873847 0.2610988 0.3771467 1.2451388 -0.6140186 0.1973642 -0.5430400 1.0243216 17 P 1.0643101 -0.0057002 0.2504560 0.2688526 1.5310410 -0.6336360 0.2990180 -0.6050201 1.2166948 18 P 1.0643101 0.0057002 -0.2504560 -0.2688526 1.5310410 -0.6336360 -0.2990180 -0.6050201 1.2166948 19 P 1.0643101 0.0057002 0.2504560 -0.2688526 1.5310410 0.6336360 0.2990180 0.6050201 1.2166948 20 P 1.0643101 -0.0057002 -0.2504560 0.2688526 1.5310410 0.6336360 -0.2990180 0.6050201 1.2166948 21 P 1.0643101 -0.0057002 0.2504560 0.2688526 1.5310410 -0.6336360 0.2990180 -0.6050201 1.2166948 22 P 1.0643101 0.0057002 -0.2504560 -0.2688526 1.5310410 -0.6336360 -0.2990180 -0.6050201 1.2166948 23 P 1.0643101 0.0057002 0.2504560 -0.2688526 1.5310410 0.6336360 0.2990180 0.6050201 1.2166948 24 P 1.0643101 -0.0057002 -0.2504560 0.2688526 1.5310410 0.6336360 -0.2990180 0.6050201 1.2166948 25 P 2.2265071 -0.0906293 0.1503643 -0.0914304 2.2879592 -0.0138409 0.0043669 0.5387734 2.5084594 26 P 2.2265071 0.0906293 -0.1503643 0.0914304 2.2879592 -0.0138409 -0.0043669 0.5387734 2.5084594 27 P 2.2265071 0.0906293 0.1503643 0.0914304 2.2879592 0.0138409 0.0043669 -0.5387734 2.5084594 28 P 2.2265071 -0.0906293 -0.1503643 -0.0914304 2.2879592 0.0138409 -0.0043669 -0.5387734 2.5084594 29 P 2.2265071 -0.0906293 0.1503643 -0.0914304 2.2879592 -0.0138409 0.0043669 0.5387734 2.5084594 30 P 2.2265071 0.0906293 -0.1503643 0.0914304 2.2879592 -0.0138409 -0.0043669 0.5387734 2.5084594 31 P 2.2265071 0.0906293 0.1503643 0.0914304 2.2879592 0.0138409 0.0043669 -0.5387734 2.5084594 32 P 2.2265071 -0.0906293 -0.1503643 -0.0914304 2.2879592 0.0138409 -0.0043669 -0.5387734 2.5084594 33 Tc -6.1109430 -0.4053707 0.1442560 -0.7517553 -6.9423325 0.4223861 0.1158855 0.7054794 -6.7221529 34 Tc -6.1109430 0.4053707 -0.1442560 0.7517553 -6.9423325 0.4223861 -0.1158855 0.7054794 -6.7221529 35 Tc -6.1109430 0.4053707 0.1442560 0.7517553 -6.9423325 -0.4223861 0.1158855 -0.7054794 -6.7221529 36 Tc -6.1109430 -0.4053707 -0.1442560 -0.7517553 -6.9423325 -0.4223861 -0.1158855 -0.7054794 -6.7221529 37 Tc -6.1109430 -0.4053707 0.1442560 -0.7517553 -6.9423325 0.4223861 0.1158855 0.7054794 -6.7221529 38 Tc -6.1109430 0.4053707 -0.1442560 0.7517553 -6.9423325 0.4223861 -0.1158855 0.7054794 -6.7221529 39 Tc -6.1109430 0.4053707 0.1442560 0.7517553 -6.9423325 -0.4223861 0.1158855 -0.7054794 -6.7221529 40 Tc -6.1109430 -0.4053707 -0.1442560 -0.7517553 -6.9423325 -0.4223861 -0.1158855 -0.7054794 -6.7221529----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 8 5 5 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 289, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------