----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:44:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cm (8) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.174085250049409 -5.262726110000001 0.000000000000000 b 9.174085250049409 5.262726110000001 0.000000000000000 c -6.288500542529628 0.000000000000000 8.708676610741056 Atomic positions (fractional): *1 Rb 0.99190342521769 0.99190342521769 0.98955854773521 85.468 *2 Rb 0.00490543279889 0.58499573088667 0.00428577220838 85.468 *3 Rb 0.00488591894629 0.58500329963174 0.58092129973233 85.468 *4 Rb 0.15828941247030 0.15828941247030 0.87476394674940 85.468 *5 Rb 0.15830755031436 0.15830755031436 0.43711234173190 85.468 6 Rb 0.58500329963174 0.00488591894630 0.58092129973233 85.468 *7 Rb 0.97412630315808 0.97412630315808 0.47175229683205 85.468 8 Rb 0.58499573088667 0.00490543279889 0.00428577220838 85.468 *9 Rb 0.42009296160973 0.80574636201536 0.11056957125582 85.468 10 Rb 0.80574636201536 0.42009296160973 0.11056957125582 85.468 *11 Tc 0.37674146883613 0.62631552574540 0.61996986791107 98.000 *12 Tc 0.62505082067235 0.62505082067235 0.62270857956602 98.000 *13 Tc 0.37674646141039 0.62632098089889 0.37840518519690 98.000 14 Tc 0.62631552574540 0.37674146883612 0.61996986791107 98.000 *15 Tc 0.37748122160143 0.37748122160143 0.37513454631637 98.000 16 Tc 0.62632098089889 0.37674646141039 0.37840518519690 98.000 *17 S 0.78614148496096 0.78614148496096 0.78380407235562 32.065 *18 S 0.20842355657447 0.80167922644030 0.77118327568555 32.065 *19 S 0.61433073285707 0.61433073285706 0.83554399344240 32.065 *20 S 0.38855398302005 0.84311962355074 0.61349441566227 32.065 *21 S 0.38877667399961 0.38877667399961 0.60977868538203 32.065 *22 S 0.20842944163711 0.80169229575056 0.23424398348996 32.065 *23 S 0.61433900465065 0.61433900465065 0.38843851934361 32.065 *24 S 0.16072997641647 0.60964163298104 0.38284137390870 32.065 25 S 0.84311962355074 0.38855398302005 0.61349441566227 32.065 26 S 0.80167922644030 0.20842355657447 0.77118327568555 32.065 27 S 0.60964163298104 0.16072997641647 0.38284137390870 32.065 *28 S 0.38878722131072 0.38878722131072 0.16309479973548 32.065 *29 S 0.21364229963648 0.21364229963648 0.21128012070797 32.065 30 S 0.80169229575056 0.20842944163711 0.23424398348996 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 18.348170500098817 0.000000000000000 0.000000000000000 b 0.000000000000000 10.525452220000002 0.000000000000000 c -6.288500542529628 0.000000000000000 8.708676610741056 Atomic positions (fractional): *1 Rb 0.49190342521769 0.50000000000000 0.98955854773521 85.468 > 1 *2 Rb 0.79495058184278 0.79004514904389 0.00428577220838 85.468 > 2 *3 Rb 0.79494460928902 0.79005869034272 0.58092129973233 85.468 > 3 *4 Rb 0.15828941247030 0.00000000000000 0.87476394674940 85.468 > 4 *5 Rb 0.15830755031436 0.00000000000000 0.43711234173190 85.468 > 5 6 Rb 0.79494460928902 0.20994130965728 0.58092129973233 85.468 > 6 *7 Rb 0.97412630315808 0.00000000000000 0.47175229683205 85.468 > 7 8 Rb 0.79495058184278 0.20995485095611 0.00428577220838 85.468 > 8 *9 Rb 0.61291966181255 0.19282670020282 0.11056957125582 85.468 > 9 10 Rb 0.61291966181255 0.80717329979718 0.11056957125582 85.468 > 10 11 Rb 0.99190342521769 0.00000000000000 0.98955854773521 85.468 > 1 12 Rb 0.29495058184278 0.29004514904389 0.00428577220838 85.468 > 2 13 Rb 0.29494460928902 0.29005869034272 0.58092129973233 85.468 > 3 14 Rb 0.65828941247030 0.50000000000000 0.87476394674940 85.468 > 4 15 Rb 0.65830755031436 0.50000000000000 0.43711234173190 85.468 > 5 16 Rb 0.29494460928902 0.70994130965728 0.58092129973233 85.468 > 6 17 Rb 0.47412630315808 0.50000000000000 0.47175229683205 85.468 > 7 18 Rb 0.29495058184278 0.70995485095611 0.00428577220838 85.468 > 8 19 Rb 0.11291966181255 0.69282670020282 0.11056957125582 85.468 > 9 20 Rb 0.11291966181255 0.30717329979718 0.11056957125582 85.468 > 10 *21 Tc 0.00152849729076 0.62478702845464 0.61996986791107 98.000 > 11 *22 Tc 0.12505082067235 0.50000000000000 0.62270857956602 98.000 > 12 *23 Tc 0.00153372115464 0.62478725974425 0.37840518519690 98.000 > 13 24 Tc 0.00152849729076 0.37521297154536 0.61996986791107 98.000 > 14 *25 Tc 0.87748122160143 0.50000000000000 0.37513454631637 98.000 > 15 26 Tc 0.00153372115464 0.37521274025575 0.37840518519690 98.000 > 16 27 Tc 0.50152849729076 0.12478702845464 0.61996986791107 98.000 > 11 28 Tc 0.62505082067235 0.00000000000000 0.62270857956602 98.000 > 12 29 Tc 0.50153372115464 0.12478725974425 0.37840518519690 98.000 > 13 30 Tc 0.50152849729076 0.87521297154536 0.61996986791107 98.000 > 14 31 Tc 0.37748122160143 0.00000000000000 0.37513454631637 98.000 > 15 32 Tc 0.50153372115464 0.87521274025575 0.37840518519690 98.000 > 16 *33 S 0.28614148496096 0.50000000000000 0.78380407235562 32.065 > 17 *34 S 0.00505139150739 0.79662783493292 0.77118327568555 32.065 > 18 *35 S 0.11433073285707 0.50000000000000 0.83554399344240 32.065 > 19 *36 S 0.11583680328539 0.72728282026535 0.61349441566227 32.065 > 20 *37 S 0.88877667399961 0.50000000000000 0.60977868538203 32.065 > 21 *38 S 0.00506086869384 0.79663142705673 0.23424398348996 32.065 > 22 *39 S 0.11433900465065 0.50000000000000 0.38843851934361 32.065 > 23 *40 S 0.88518580469876 0.72445582828228 0.38284137390870 32.065 > 24 41 S 0.11583680328539 0.27271717973465 0.61349441566227 32.065 > 25 42 S 0.00505139150739 0.20337216506708 0.77118327568555 32.065 > 26 43 S 0.88518580469876 0.27554417171772 0.38284137390870 32.065 > 27 *44 S 0.88878722131072 0.50000000000000 0.16309479973548 32.065 > 28 *45 S 0.71364229963648 0.50000000000000 0.21128012070797 32.065 > 29 46 S 0.00506086869384 0.20336857294327 0.23424398348996 32.065 > 30 47 S 0.78614148496096 0.00000000000000 0.78380407235562 32.065 > 17 48 S 0.50505139150739 0.29662783493292 0.77118327568555 32.065 > 18 49 S 0.61433073285706 0.00000000000000 0.83554399344240 32.065 > 19 50 S 0.61583680328539 0.22728282026534 0.61349441566227 32.065 > 20 51 S 0.38877667399961 0.00000000000000 0.60977868538203 32.065 > 21 52 S 0.50506086869384 0.29663142705673 0.23424398348996 32.065 > 22 53 S 0.61433900465065 0.00000000000000 0.38843851934361 32.065 > 23 54 S 0.38518580469876 0.22445582828228 0.38284137390870 32.065 > 24 55 S 0.61583680328539 0.77271717973465 0.61349441566227 32.065 > 25 56 S 0.50505139150739 0.70337216506708 0.77118327568555 32.065 > 26 57 S 0.38518580469876 0.77554417171772 0.38284137390870 32.065 > 27 58 S 0.38878722131072 0.00000000000000 0.16309479973548 32.065 > 28 59 S 0.21364229963648 0.00000000000000 0.21128012070797 32.065 > 29 60 S 0.50506086869384 0.70336857294327 0.23424398348996 32.065 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.348170500098817 0.000000000000000 0.000000000000000 b 0.000000000000000 21.050904440000004 0.000000000000000 c -6.288500542529628 0.000000000000000 8.708676610741056 Atomic positions (fractional): *1 Rb 0.49190342521769 0.25000000000000 0.98955854773521 85.468 > 1 2 Rb 0.49190342521769 0.75000000000000 0.98955854773521 85.468 > 1 *3 Rb 0.79495058184278 0.39502257452194 0.00428577220838 85.468 > 2 4 Rb 0.79495058184278 0.89502257452194 0.00428577220838 85.468 > 2 *5 Rb 0.79494460928902 0.39502934517136 0.58092129973233 85.468 > 3 6 Rb 0.79494460928902 0.89502934517136 0.58092129973233 85.468 > 3 *7 Rb 0.15828941247030 0.00000000000000 0.87476394674940 85.468 > 4 8 Rb 0.15828941247030 0.50000000000000 0.87476394674940 85.468 > 4 *9 Rb 0.15830755031436 0.00000000000000 0.43711234173190 85.468 > 5 10 Rb 0.15830755031436 0.50000000000000 0.43711234173190 85.468 > 5 11 Rb 0.79494460928902 0.10497065482864 0.58092129973233 85.468 > 6 12 Rb 0.79494460928902 0.60497065482864 0.58092129973233 85.468 > 6 *13 Rb 0.97412630315808 0.00000000000000 0.47175229683205 85.468 > 7 14 Rb 0.97412630315808 0.50000000000000 0.47175229683205 85.468 > 7 15 Rb 0.79495058184278 0.10497742547806 0.00428577220838 85.468 > 8 16 Rb 0.79495058184278 0.60497742547806 0.00428577220838 85.468 > 8 *17 Rb 0.61291966181255 0.09641335010141 0.11056957125582 85.468 > 9 18 Rb 0.61291966181255 0.59641335010141 0.11056957125582 85.468 > 9 19 Rb 0.61291966181255 0.40358664989859 0.11056957125582 85.468 > 10 20 Rb 0.61291966181255 0.90358664989859 0.11056957125582 85.468 > 10 21 Rb 0.99190342521769 0.00000000000000 0.98955854773521 85.468 > 1 22 Rb 0.99190342521769 0.50000000000000 0.98955854773521 85.468 > 1 23 Rb 0.29495058184278 0.14502257452194 0.00428577220838 85.468 > 2 24 Rb 0.29495058184278 0.64502257452194 0.00428577220838 85.468 > 2 25 Rb 0.29494460928902 0.14502934517136 0.58092129973233 85.468 > 3 26 Rb 0.29494460928902 0.64502934517136 0.58092129973233 85.468 > 3 27 Rb 0.65828941247030 0.25000000000000 0.87476394674940 85.468 > 4 28 Rb 0.65828941247030 0.75000000000000 0.87476394674940 85.468 > 4 29 Rb 0.65830755031436 0.25000000000000 0.43711234173190 85.468 > 5 30 Rb 0.65830755031436 0.75000000000000 0.43711234173190 85.468 > 5 31 Rb 0.29494460928902 0.35497065482864 0.58092129973233 85.468 > 6 32 Rb 0.29494460928902 0.85497065482864 0.58092129973233 85.468 > 6 33 Rb 0.47412630315808 0.25000000000000 0.47175229683205 85.468 > 7 34 Rb 0.47412630315808 0.75000000000000 0.47175229683205 85.468 > 7 35 Rb 0.29495058184278 0.35497742547806 0.00428577220838 85.468 > 8 36 Rb 0.29495058184278 0.85497742547806 0.00428577220838 85.468 > 8 37 Rb 0.11291966181255 0.34641335010141 0.11056957125582 85.468 > 9 38 Rb 0.11291966181255 0.84641335010141 0.11056957125582 85.468 > 9 39 Rb 0.11291966181255 0.15358664989859 0.11056957125582 85.468 > 10 40 Rb 0.11291966181255 0.65358664989859 0.11056957125582 85.468 > 10 *41 Tc 0.00152849729076 0.31239351422732 0.61996986791107 98.000 > 11 42 Tc 0.00152849729076 0.81239351422732 0.61996986791107 98.000 > 11 *43 Tc 0.12505082067235 0.25000000000000 0.62270857956602 98.000 > 12 44 Tc 0.12505082067235 0.75000000000000 0.62270857956602 98.000 > 12 *45 Tc 0.00153372115464 0.31239362987213 0.37840518519690 98.000 > 13 46 Tc 0.00153372115464 0.81239362987213 0.37840518519690 98.000 > 13 47 Tc 0.00152849729076 0.18760648577268 0.61996986791107 98.000 > 14 48 Tc 0.00152849729076 0.68760648577268 0.61996986791107 98.000 > 14 *49 Tc 0.87748122160143 0.25000000000000 0.37513454631637 98.000 > 15 50 Tc 0.87748122160143 0.75000000000000 0.37513454631637 98.000 > 15 51 Tc 0.00153372115464 0.18760637012787 0.37840518519690 98.000 > 16 52 Tc 0.00153372115464 0.68760637012787 0.37840518519690 98.000 > 16 53 Tc 0.50152849729076 0.06239351422732 0.61996986791107 98.000 > 11 54 Tc 0.50152849729076 0.56239351422732 0.61996986791107 98.000 > 11 55 Tc 0.62505082067235 0.00000000000000 0.62270857956602 98.000 > 12 56 Tc 0.62505082067235 0.50000000000000 0.62270857956602 98.000 > 12 57 Tc 0.50153372115464 0.06239362987213 0.37840518519690 98.000 > 13 58 Tc 0.50153372115464 0.56239362987213 0.37840518519690 98.000 > 13 59 Tc 0.50152849729076 0.43760648577268 0.61996986791107 98.000 > 14 60 Tc 0.50152849729076 0.93760648577268 0.61996986791107 98.000 > 14 61 Tc 0.37748122160143 0.00000000000000 0.37513454631637 98.000 > 15 62 Tc 0.37748122160143 0.50000000000000 0.37513454631637 98.000 > 15 63 Tc 0.50153372115464 0.43760637012787 0.37840518519690 98.000 > 16 64 Tc 0.50153372115464 0.93760637012787 0.37840518519690 98.000 > 16 *65 S 0.28614148496096 0.25000000000000 0.78380407235562 32.065 > 17 66 S 0.28614148496096 0.75000000000000 0.78380407235562 32.065 > 17 *67 S 0.00505139150739 0.39831391746646 0.77118327568555 32.065 > 18 68 S 0.00505139150739 0.89831391746646 0.77118327568555 32.065 > 18 *69 S 0.11433073285707 0.25000000000000 0.83554399344240 32.065 > 19 70 S 0.11433073285707 0.75000000000000 0.83554399344240 32.065 > 19 *71 S 0.11583680328539 0.36364141013267 0.61349441566227 32.065 > 20 72 S 0.11583680328539 0.86364141013267 0.61349441566227 32.065 > 20 *73 S 0.88877667399961 0.25000000000000 0.60977868538203 32.065 > 21 74 S 0.88877667399961 0.75000000000000 0.60977868538203 32.065 > 21 *75 S 0.00506086869384 0.39831571352836 0.23424398348996 32.065 > 22 76 S 0.00506086869384 0.89831571352836 0.23424398348996 32.065 > 22 *77 S 0.11433900465065 0.25000000000000 0.38843851934361 32.065 > 23 78 S 0.11433900465065 0.75000000000000 0.38843851934361 32.065 > 23 *79 S 0.88518580469876 0.36222791414114 0.38284137390870 32.065 > 24 80 S 0.88518580469876 0.86222791414114 0.38284137390870 32.065 > 24 81 S 0.11583680328539 0.13635858986733 0.61349441566227 32.065 > 25 82 S 0.11583680328539 0.63635858986733 0.61349441566227 32.065 > 25 83 S 0.00505139150739 0.10168608253354 0.77118327568555 32.065 > 26 84 S 0.00505139150739 0.60168608253354 0.77118327568555 32.065 > 26 85 S 0.88518580469876 0.13777208585886 0.38284137390870 32.065 > 27 86 S 0.88518580469876 0.63777208585886 0.38284137390870 32.065 > 27 *87 S 0.88878722131072 0.25000000000000 0.16309479973548 32.065 > 28 88 S 0.88878722131072 0.75000000000000 0.16309479973548 32.065 > 28 *89 S 0.71364229963648 0.25000000000000 0.21128012070797 32.065 > 29 90 S 0.71364229963648 0.75000000000000 0.21128012070797 32.065 > 29 91 S 0.00506086869384 0.10168428647164 0.23424398348996 32.065 > 30 92 S 0.00506086869384 0.60168428647164 0.23424398348996 32.065 > 30 93 S 0.78614148496096 0.00000000000000 0.78380407235562 32.065 > 17 94 S 0.78614148496096 0.50000000000000 0.78380407235562 32.065 > 17 95 S 0.50505139150739 0.14831391746646 0.77118327568555 32.065 > 18 96 S 0.50505139150739 0.64831391746646 0.77118327568555 32.065 > 18 97 S 0.61433073285706 0.00000000000000 0.83554399344240 32.065 > 19 98 S 0.61433073285706 0.50000000000000 0.83554399344240 32.065 > 19 99 S 0.61583680328539 0.11364141013267 0.61349441566227 32.065 > 20 100 S 0.61583680328539 0.61364141013267 0.61349441566227 32.065 > 20 101 S 0.38877667399961 0.00000000000000 0.60977868538203 32.065 > 21 102 S 0.38877667399961 0.50000000000000 0.60977868538203 32.065 > 21 103 S 0.50506086869384 0.14831571352836 0.23424398348996 32.065 > 22 104 S 0.50506086869384 0.64831571352836 0.23424398348996 32.065 > 22 105 S 0.61433900465065 0.00000000000000 0.38843851934361 32.065 > 23 106 S 0.61433900465065 0.50000000000000 0.38843851934361 32.065 > 23 107 S 0.38518580469876 0.11222791414114 0.38284137390870 32.065 > 24 108 S 0.38518580469876 0.61222791414114 0.38284137390870 32.065 > 24 109 S 0.61583680328539 0.38635858986733 0.61349441566227 32.065 > 25 110 S 0.61583680328539 0.88635858986733 0.61349441566227 32.065 > 25 111 S 0.50505139150739 0.35168608253354 0.77118327568555 32.065 > 26 112 S 0.50505139150739 0.85168608253354 0.77118327568555 32.065 > 26 113 S 0.38518580469876 0.38777208585886 0.38284137390870 32.065 > 27 114 S 0.38518580469876 0.88777208585886 0.38284137390870 32.065 > 27 115 S 0.38878722131072 0.00000000000000 0.16309479973548 32.065 > 28 116 S 0.38878722131072 0.50000000000000 0.16309479973548 32.065 > 28 117 S 0.21364229963648 0.00000000000000 0.21128012070797 32.065 > 29 118 S 0.21364229963648 0.50000000000000 0.21128012070797 32.065 > 29 119 S 0.50506086869384 0.35168428647164 0.23424398348996 32.065 > 30 120 S 0.50506086869384 0.85168428647164 0.23424398348996 32.065 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2389920 0.0000000 0.1011810 0.0000000 5.4702470 0.0000000 0.1011938 0.0000000 5.1721021 -------------------------- Born effective charges -------------------------- 1 Rb 1.8411573 0.0000000 -0.0421759 -0.0000000 1.6483149 0.0000000 -0.0415898 0.0000000 1.8739450 2 Rb 0.9003458 -0.1696978 0.4654139 -0.1633770 1.1682721 -0.8078315 0.4824083 -0.7813569 2.0064691 3 Rb 2.1758207 -0.7946929 0.0601003 -0.8183778 1.1681506 0.0988162 0.0432227 0.0845856 0.7309781 4 Rb 0.7369596 0.0000000 0.2810959 -0.0000000 1.4987099 0.0000000 0.3514161 0.0000000 1.6563273 5 Rb 1.7510330 0.0000000 0.0157206 -0.0000000 1.4972148 0.0000000 -0.0542473 0.0000000 0.6432028 6 Rb 2.1758207 0.7946929 0.0601003 0.8183778 1.1681506 -0.0988162 0.0432227 -0.0845856 0.7309781 7 Rb 0.6885726 0.0000000 -0.0972916 -0.0000000 2.5782594 0.0000000 -0.0970955 0.0000000 0.7580741 8 Rb 0.9003458 0.1696978 0.4654139 0.1633770 1.1682721 0.8078315 0.4824083 0.7813569 2.0064691 9 Rb 1.3998059 0.2507899 -0.4651776 0.2608577 0.9339142 0.1883971 -0.4648317 0.1813400 1.7132710 10 Rb 1.3998059 -0.2507899 -0.4651776 -0.2608577 0.9339142 -0.1883971 -0.4648317 -0.1813400 1.7132710 11 Tc 0.4404546 -0.3863637 -0.2585242 -0.3261745 1.3562411 0.6921581 -0.1802560 0.7533043 0.8513807 12 Tc 1.1288328 0.0000000 0.6314151 -0.0000000 0.3859199 0.0000000 0.6358916 0.0000000 0.6825958 13 Tc 0.7085408 0.5795458 -0.2604361 0.5541833 1.3553610 -0.5263185 -0.3432243 -0.6107266 0.5942342 14 Tc 0.4404546 0.3863637 -0.2585242 0.3261745 1.3562411 -0.6921581 -0.1802560 -0.7533043 0.8513807 15 Tc 1.1832508 0.0000000 0.7583030 -0.0000000 0.1416889 0.0000000 0.7574448 0.0000000 0.6795564 16 Tc 0.7085408 -0.5795458 -0.2604361 -0.5541833 1.3553610 0.5263185 -0.3432243 0.6107266 0.5942342 17 S -2.6319255 0.0000000 -1.1155577 -0.0000000 -1.0395954 0.0000000 -1.1156331 0.0000000 -1.8877774 18 S -1.3214296 0.6490840 0.5050091 0.7360066 -2.5354139 -1.2547211 0.4337437 -1.1444125 -1.9037471 19 S -0.5255113 0.0000000 0.0002291 -0.0000000 -0.5873123 0.0000000 0.0084263 0.0000000 -1.6391159 20 S -0.8158053 -0.3969387 -0.1998569 -0.4175025 -1.3938969 -0.3016601 -0.1995654 -0.2867920 -0.6780888 21 S -1.4410656 0.0000000 0.1506020 -0.0000000 -0.6175218 0.0000000 0.1261127 0.0000000 -0.4701349 22 S -1.5712740 -0.8821468 0.5160477 -0.9594674 -2.5353269 1.0925524 0.5878055 0.9752305 -1.6534897 23 S -1.5316686 0.0000000 0.3413794 -0.0000000 -0.5871051 0.0000000 0.3340292 0.0000000 -0.6336364 24 S -0.8409162 0.3884626 -0.1596988 0.3709717 -1.1950326 0.2680372 -0.1596064 0.2807680 -0.7300135 25 S -0.8158053 0.3969387 -0.1998569 0.4175025 -1.3938969 0.3016601 -0.1995654 0.2867920 -0.6780888 26 S -1.3214296 -0.6490840 0.5050091 -0.7360066 -2.5354139 1.2547211 0.4337437 1.1444125 -1.9037471 27 S -0.8409162 -0.3884626 -0.1596988 -0.3709717 -1.1950326 -0.2680372 -0.1596064 -0.2807680 -0.7300135 28 S -0.4884175 0.0000000 -0.1893343 -0.0000000 -0.6174217 0.0000000 -0.1638305 0.0000000 -1.4218701 29 S -2.8623029 0.0000000 -1.1401404 -0.0000000 -0.9456889 0.0000000 -1.1403172 0.0000000 -2.1031546 30 S -1.5712740 0.8821468 0.5160477 0.9594674 -2.5353269 -1.0925524 0.5878055 -0.9752305 -1.6534897 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 19278/19278 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 8307 Number of blocks in projector: 8307 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 294 --- Eigsh_solver_block: 1 / 294 --- Block_size: 1944 Use submatrix version of eigh solver. (1) Block: 500 / 1944 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 209 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 459 eigenvectors found. (1) Block: 1000 / 1944 (2) Block: 250 / 500 (2) 211 eigenvectors found. (2) Block: 500 / 500 (2) 213 eigenvectors found. (2) Complementary block size: 76 (2) Compute compressed projector. (2) Use standard solver. (2) 37 eigenvectors found. (1) 461 eigenvectors found. (1) Block: 1500 / 1944 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1944 / 1944 (1) 421 eigenvectors found. (1) Complementary block size: 134 (1) Compute compressed projector. (1) Use standard solver. (1) 93 eigenvectors found. --- Eigsh_solver_block: 2 / 294 --- Block_size: 1512 Use submatrix version of eigh solver. (1) Block: 500 / 1512 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1512 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1512 / 1512 (2) Block: 250 / 512 (2) 240 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 3 / 294 --- Block_size: 1512 Use submatrix version of eigh solver. (1) Block: 500 / 1512 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1512 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1512 / 1512 (2) Block: 250 / 512 (2) 240 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 4 / 294 --- Block_size: 1017 Use submatrix version of eigh solver. (1) Block: 500 / 1017 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1017 / 1017 (2) Block: 250 / 517 (2) 233 eigenvectors found. (2) Block: 517 / 517 (2) 250 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 5 / 294 --- Block_size: 1017 Use submatrix version of eigh solver. (1) Block: 500 / 1017 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1017 / 1017 (2) Block: 250 / 517 (2) 233 eigenvectors found. (2) Block: 517 / 517 (2) 250 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 6 / 294 --- Block_size: 1017 Use submatrix version of eigh solver. (1) Block: 500 / 1017 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1017 / 1017 (2) Block: 250 / 517 (2) 233 eigenvectors found. (2) Block: 517 / 517 (2) 250 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 7 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 294 --- Block_size: 1 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Tree of FC basis block matrices: - (8307, 8167), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1017, 996), data: False |-- (1017, 19), data: (1017, 40) @ (40, 19) |-- (517, 498), data: False |-- (517, 15), data: (517, 34) @ (34, 15) |-- (267, 250), data: True |-- (250, 233), data: True |-- (500, 479), data: False |-- (500, 21), data: (500, 42) @ (42, 21) |-- (250, 229), data: True |-- (250, 229), data: True |-- (1017, 996), data: False |-- (1017, 19), data: (1017, 40) @ (40, 19) |-- (517, 498), data: False |-- (517, 15), data: (517, 34) @ (34, 15) |-- (267, 250), data: True |-- (250, 233), data: True |-- (500, 479), data: False |-- (500, 21), data: (500, 42) @ (42, 21) |-- (250, 229), data: True |-- (250, 229), data: True |-- (1017, 996), data: False |-- (1017, 19), data: (1017, 40) @ (40, 19) |-- (517, 498), data: False |-- (517, 15), data: (517, 34) @ (34, 15) |-- (267, 250), data: True |-- (250, 233), data: True |-- (500, 479), data: False |-- (500, 21), data: (500, 42) @ (42, 21) |-- (250, 229), data: True |-- (250, 229), data: True |-- (1512, 1494), data: False |-- (1512, 26), data: (1512, 44) @ (44, 26) |-- (512, 502), data: False |-- (512, 8), data: (512, 18) @ (18, 8) |-- (262, 254), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1512, 1494), data: False |-- (1512, 26), data: (1512, 44) @ (44, 26) |-- (512, 502), data: False |-- (512, 8), data: (512, 18) @ (18, 8) |-- (262, 254), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1944, 1903), data: False |-- (1944, 93), data: (1944, 134) @ (134, 93) |-- (444, 421), data: True |-- (500, 469), data: False |-- (500, 27), data: (500, 58) @ (58, 27) |-- (250, 223), data: True |-- (250, 219), data: True |-- (500, 461), data: False |-- (500, 37), data: (500, 76) @ (76, 37) |-- (250, 213), data: True |-- (250, 211), data: True |-- (500, 459), data: False |-- (500, 23), data: (500, 64) @ (64, 23) |-- (250, 209), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1840 - Time: 2.341 Solver_block: 200 / 1840 - Time: 2.082 Solver_block: 300 / 1840 - Time: 2.089 Solver_block: 400 / 1840 - Time: 2.084 Solver_block: 500 / 1840 - Time: 2.080 Solver_block: 600 / 1840 - Time: 2.093 Solver_block: 700 / 1840 - Time: 2.084 Solver_block: 800 / 1840 - Time: 2.083 Solver_block: 900 / 1840 - Time: 2.082 Solver_block: 1000 / 1840 - Time: 2.087 Solver_block: 1100 / 1840 - Time: 2.087 Solver_block: 1200 / 1840 - Time: 2.091 Solver_block: 1300 / 1840 - Time: 2.087 Solver_block: 1400 / 1840 - Time: 2.094 Solver_block: 1500 / 1840 - Time: 2.090 Solver_block: 1600 / 1840 - Time: 2.080 Solver_block: 1700 / 1840 - Time: 2.093 Solver_block: 1800 / 1840 - Time: 2.091 Solver_block: 1840 / 1840 - Time: 1.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 39.956 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 19278/19278 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 8307 Number of blocks in projector: 8307 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 294 --- Eigsh_solver_block: 1 / 294 --- Block_size: 1944 Use submatrix version of eigh solver. (1) Block: 500 / 1944 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 209 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 459 eigenvectors found. (1) Block: 1000 / 1944 (2) Block: 250 / 500 (2) 211 eigenvectors found. (2) Block: 500 / 500 (2) 213 eigenvectors found. (2) Complementary block size: 76 (2) Compute compressed projector. (2) Use standard solver. (2) 37 eigenvectors found. (1) 461 eigenvectors found. (1) Block: 1500 / 1944 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1944 / 1944 (1) 421 eigenvectors found. (1) Complementary block size: 134 (1) Compute compressed projector. (1) Use standard solver. (1) 93 eigenvectors found. --- Eigsh_solver_block: 2 / 294 --- Block_size: 1512 Use submatrix version of eigh solver. (1) Block: 500 / 1512 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1512 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1512 / 1512 (2) Block: 250 / 512 (2) 240 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 3 / 294 --- Block_size: 1512 Use submatrix version of eigh solver. (1) Block: 500 / 1512 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1512 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1512 / 1512 (2) Block: 250 / 512 (2) 240 eigenvectors found. (2) Block: 512 / 512 (2) 254 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 4 / 294 --- Block_size: 1017 Use submatrix version of eigh solver. (1) Block: 500 / 1017 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1017 / 1017 (2) Block: 250 / 517 (2) 233 eigenvectors found. (2) Block: 517 / 517 (2) 250 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 5 / 294 --- Block_size: 1017 Use submatrix version of eigh solver. (1) Block: 500 / 1017 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1017 / 1017 (2) Block: 250 / 517 (2) 233 eigenvectors found. (2) Block: 517 / 517 (2) 250 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 6 / 294 --- Block_size: 1017 Use submatrix version of eigh solver. (1) Block: 500 / 1017 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1017 / 1017 (2) Block: 250 / 517 (2) 233 eigenvectors found. (2) Block: 517 / 517 (2) 250 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 7 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 294 --- Block_size: 1 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eigh solver. --- Eigsh_solver_block: 277 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 278 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 279 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 280 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 281 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 282 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 283 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 284 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 285 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 286 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 287 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 288 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 289 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 290 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 291 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 292 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 293 / 294 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 294 / 294 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (8307, 8167), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1017, 996), data: False |-- (1017, 19), data: (1017, 40) @ (40, 19) |-- (517, 498), data: False |-- (517, 15), data: (517, 34) @ (34, 15) |-- (267, 250), data: True |-- (250, 233), data: True |-- (500, 479), data: False |-- (500, 21), data: (500, 42) @ (42, 21) |-- (250, 229), data: True |-- (250, 229), data: True |-- (1017, 996), data: False |-- (1017, 19), data: (1017, 40) @ (40, 19) |-- (517, 498), data: False |-- (517, 15), data: (517, 34) @ (34, 15) |-- (267, 250), data: True |-- (250, 233), data: True |-- (500, 479), data: False |-- (500, 21), data: (500, 42) @ (42, 21) |-- (250, 229), data: True |-- (250, 229), data: True |-- (1017, 996), data: False |-- (1017, 19), data: (1017, 40) @ (40, 19) |-- (517, 498), data: False |-- (517, 15), data: (517, 34) @ (34, 15) |-- (267, 250), data: True |-- (250, 233), data: True |-- (500, 479), data: False |-- (500, 21), data: (500, 42) @ (42, 21) |-- (250, 229), data: True |-- (250, 229), data: True |-- (1512, 1494), data: False |-- (1512, 26), data: (1512, 44) @ (44, 26) |-- (512, 502), data: False |-- (512, 8), data: (512, 18) @ (18, 8) |-- (262, 254), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1512, 1494), data: False |-- (1512, 26), data: (1512, 44) @ (44, 26) |-- (512, 502), data: False |-- (512, 8), data: (512, 18) @ (18, 8) |-- (262, 254), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1944, 1903), data: False |-- (1944, 93), data: (1944, 134) @ (134, 93) |-- (444, 421), data: True |-- (500, 469), data: False |-- (500, 27), data: (500, 58) @ (58, 27) |-- (250, 223), data: True |-- (250, 219), data: True |-- (500, 461), data: False |-- (500, 37), data: (500, 76) @ (76, 37) |-- (250, 213), data: True |-- (250, 211), data: True |-- (500, 459), data: False |-- (500, 23), data: (500, 64) @ (64, 23) |-- (250, 209), data: True |-- (250, 227), data: True Max 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 2026-01-08 21:46:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:46:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cm (8) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.174085250049409 -5.262726110000001 0.000000000000000 b 9.174085250049409 5.262726110000001 0.000000000000000 c -6.288500542529628 0.000000000000000 8.708676610741056 Atomic positions (fractional): 1 Rb 0.99190342521769 0.99190342521769 0.98955854773521 85.468 2 Rb 0.00490543279889 0.58499573088667 0.00428577220838 85.468 3 Rb 0.00488591894629 0.58500329963174 0.58092129973233 85.468 4 Rb 0.15828941247030 0.15828941247030 0.87476394674940 85.468 5 Rb 0.15830755031436 0.15830755031436 0.43711234173190 85.468 6 Rb 0.58500329963174 0.00488591894630 0.58092129973233 85.468 7 Rb 0.97412630315808 0.97412630315808 0.47175229683205 85.468 8 Rb 0.58499573088667 0.00490543279889 0.00428577220838 85.468 9 Rb 0.42009296160973 0.80574636201536 0.11056957125582 85.468 10 Rb 0.80574636201536 0.42009296160973 0.11056957125582 85.468 11 Tc 0.37674146883613 0.62631552574540 0.61996986791107 98.000 12 Tc 0.62505082067235 0.62505082067235 0.62270857956602 98.000 13 Tc 0.37674646141039 0.62632098089889 0.37840518519690 98.000 14 Tc 0.62631552574540 0.37674146883612 0.61996986791107 98.000 15 Tc 0.37748122160143 0.37748122160143 0.37513454631637 98.000 16 Tc 0.62632098089889 0.37674646141039 0.37840518519690 98.000 17 S 0.78614148496096 0.78614148496096 0.78380407235562 32.065 18 S 0.20842355657447 0.80167922644030 0.77118327568555 32.065 19 S 0.61433073285707 0.61433073285706 0.83554399344240 32.065 20 S 0.38855398302005 0.84311962355074 0.61349441566227 32.065 21 S 0.38877667399961 0.38877667399961 0.60977868538203 32.065 22 S 0.20842944163711 0.80169229575056 0.23424398348996 32.065 23 S 0.61433900465065 0.61433900465065 0.38843851934361 32.065 24 S 0.16072997641647 0.60964163298104 0.38284137390870 32.065 25 S 0.84311962355074 0.38855398302005 0.61349441566227 32.065 26 S 0.80167922644030 0.20842355657447 0.77118327568555 32.065 27 S 0.60964163298104 0.16072997641647 0.38284137390870 32.065 28 S 0.38878722131072 0.38878722131072 0.16309479973548 32.065 29 S 0.21364229963648 0.21364229963648 0.21128012070797 32.065 30 S 0.80169229575056 0.20842944163711 0.23424398348996 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.348170500098817 0.000000000000000 0.000000000000000 b 0.000000000000000 21.050904440000004 0.000000000000000 c -6.288500542529628 0.000000000000000 8.708676610741056 Atomic positions (fractional): 1 Rb 0.49190342521769 0.25000000000000 0.98955854773521 85.468 > 1 2 Rb 0.49190342521769 0.75000000000000 0.98955854773521 85.468 > 1 3 Rb 0.79495058184278 0.39502257452194 0.00428577220838 85.468 > 3 4 Rb 0.79495058184278 0.89502257452194 0.00428577220838 85.468 > 3 5 Rb 0.79494460928902 0.39502934517136 0.58092129973233 85.468 > 5 6 Rb 0.79494460928902 0.89502934517136 0.58092129973233 85.468 > 5 7 Rb 0.15828941247030 0.00000000000000 0.87476394674940 85.468 > 7 8 Rb 0.15828941247030 0.50000000000000 0.87476394674940 85.468 > 7 9 Rb 0.15830755031436 0.00000000000000 0.43711234173190 85.468 > 9 10 Rb 0.15830755031436 0.50000000000000 0.43711234173190 85.468 > 9 11 Rb 0.79494460928902 0.10497065482864 0.58092129973233 85.468 > 11 12 Rb 0.79494460928902 0.60497065482864 0.58092129973233 85.468 > 11 13 Rb 0.97412630315808 0.00000000000000 0.47175229683205 85.468 > 13 14 Rb 0.97412630315808 0.50000000000000 0.47175229683205 85.468 > 13 15 Rb 0.79495058184278 0.10497742547806 0.00428577220838 85.468 > 15 16 Rb 0.79495058184278 0.60497742547806 0.00428577220838 85.468 > 15 17 Rb 0.61291966181255 0.09641335010141 0.11056957125582 85.468 > 17 18 Rb 0.61291966181255 0.59641335010141 0.11056957125582 85.468 > 17 19 Rb 0.61291966181255 0.40358664989859 0.11056957125582 85.468 > 19 20 Rb 0.61291966181255 0.90358664989859 0.11056957125582 85.468 > 19 21 Rb 0.99190342521769 0.00000000000000 0.98955854773521 85.468 > 1 22 Rb 0.99190342521769 0.50000000000000 0.98955854773521 85.468 > 1 23 Rb 0.29495058184278 0.14502257452194 0.00428577220838 85.468 > 3 24 Rb 0.29495058184278 0.64502257452194 0.00428577220838 85.468 > 3 25 Rb 0.29494460928902 0.14502934517136 0.58092129973233 85.468 > 5 26 Rb 0.29494460928902 0.64502934517136 0.58092129973233 85.468 > 5 27 Rb 0.65828941247030 0.25000000000000 0.87476394674940 85.468 > 7 28 Rb 0.65828941247030 0.75000000000000 0.87476394674940 85.468 > 7 29 Rb 0.65830755031436 0.25000000000000 0.43711234173190 85.468 > 9 30 Rb 0.65830755031436 0.75000000000000 0.43711234173190 85.468 > 9 31 Rb 0.29494460928902 0.35497065482864 0.58092129973233 85.468 > 11 32 Rb 0.29494460928902 0.85497065482864 0.58092129973233 85.468 > 11 33 Rb 0.47412630315808 0.25000000000000 0.47175229683205 85.468 > 13 34 Rb 0.47412630315808 0.75000000000000 0.47175229683205 85.468 > 13 35 Rb 0.29495058184278 0.35497742547806 0.00428577220838 85.468 > 15 36 Rb 0.29495058184278 0.85497742547806 0.00428577220838 85.468 > 15 37 Rb 0.11291966181255 0.34641335010141 0.11056957125582 85.468 > 17 38 Rb 0.11291966181255 0.84641335010141 0.11056957125582 85.468 > 17 39 Rb 0.11291966181255 0.15358664989859 0.11056957125582 85.468 > 19 40 Rb 0.11291966181255 0.65358664989859 0.11056957125582 85.468 > 19 41 Tc 0.00152849729076 0.31239351422732 0.61996986791107 98.000 > 41 42 Tc 0.00152849729076 0.81239351422732 0.61996986791107 98.000 > 41 43 Tc 0.12505082067235 0.25000000000000 0.62270857956602 98.000 > 43 44 Tc 0.12505082067235 0.75000000000000 0.62270857956602 98.000 > 43 45 Tc 0.00153372115464 0.31239362987213 0.37840518519690 98.000 > 45 46 Tc 0.00153372115464 0.81239362987213 0.37840518519690 98.000 > 45 47 Tc 0.00152849729076 0.18760648577268 0.61996986791107 98.000 > 47 48 Tc 0.00152849729076 0.68760648577268 0.61996986791107 98.000 > 47 49 Tc 0.87748122160143 0.25000000000000 0.37513454631637 98.000 > 49 50 Tc 0.87748122160143 0.75000000000000 0.37513454631637 98.000 > 49 51 Tc 0.00153372115464 0.18760637012787 0.37840518519690 98.000 > 51 52 Tc 0.00153372115464 0.68760637012787 0.37840518519690 98.000 > 51 53 Tc 0.50152849729076 0.06239351422732 0.61996986791107 98.000 > 41 54 Tc 0.50152849729076 0.56239351422732 0.61996986791107 98.000 > 41 55 Tc 0.62505082067235 0.00000000000000 0.62270857956602 98.000 > 43 56 Tc 0.62505082067235 0.50000000000000 0.62270857956602 98.000 > 43 57 Tc 0.50153372115464 0.06239362987213 0.37840518519690 98.000 > 45 58 Tc 0.50153372115464 0.56239362987213 0.37840518519690 98.000 > 45 59 Tc 0.50152849729076 0.43760648577268 0.61996986791107 98.000 > 47 60 Tc 0.50152849729076 0.93760648577268 0.61996986791107 98.000 > 47 61 Tc 0.37748122160143 0.00000000000000 0.37513454631637 98.000 > 49 62 Tc 0.37748122160143 0.50000000000000 0.37513454631637 98.000 > 49 63 Tc 0.50153372115464 0.43760637012787 0.37840518519690 98.000 > 51 64 Tc 0.50153372115464 0.93760637012787 0.37840518519690 98.000 > 51 65 S 0.28614148496096 0.25000000000000 0.78380407235562 32.065 > 65 66 S 0.28614148496096 0.75000000000000 0.78380407235562 32.065 > 65 67 S 0.00505139150739 0.39831391746646 0.77118327568555 32.065 > 67 68 S 0.00505139150739 0.89831391746646 0.77118327568555 32.065 > 67 69 S 0.11433073285707 0.25000000000000 0.83554399344240 32.065 > 69 70 S 0.11433073285707 0.75000000000000 0.83554399344240 32.065 > 69 71 S 0.11583680328539 0.36364141013267 0.61349441566227 32.065 > 71 72 S 0.11583680328539 0.86364141013267 0.61349441566227 32.065 > 71 73 S 0.88877667399961 0.25000000000000 0.60977868538203 32.065 > 73 74 S 0.88877667399961 0.75000000000000 0.60977868538203 32.065 > 73 75 S 0.00506086869384 0.39831571352836 0.23424398348996 32.065 > 75 76 S 0.00506086869384 0.89831571352836 0.23424398348996 32.065 > 75 77 S 0.11433900465065 0.25000000000000 0.38843851934361 32.065 > 77 78 S 0.11433900465065 0.75000000000000 0.38843851934361 32.065 > 77 79 S 0.88518580469876 0.36222791414114 0.38284137390870 32.065 > 79 80 S 0.88518580469876 0.86222791414114 0.38284137390870 32.065 > 79 81 S 0.11583680328539 0.13635858986733 0.61349441566227 32.065 > 81 82 S 0.11583680328539 0.63635858986733 0.61349441566227 32.065 > 81 83 S 0.00505139150739 0.10168608253354 0.77118327568555 32.065 > 83 84 S 0.00505139150739 0.60168608253354 0.77118327568555 32.065 > 83 85 S 0.88518580469876 0.13777208585886 0.38284137390870 32.065 > 85 86 S 0.88518580469876 0.63777208585886 0.38284137390870 32.065 > 85 87 S 0.88878722131072 0.25000000000000 0.16309479973548 32.065 > 87 88 S 0.88878722131072 0.75000000000000 0.16309479973548 32.065 > 87 89 S 0.71364229963648 0.25000000000000 0.21128012070797 32.065 > 89 90 S 0.71364229963648 0.75000000000000 0.21128012070797 32.065 > 89 91 S 0.00506086869384 0.10168428647164 0.23424398348996 32.065 > 91 92 S 0.00506086869384 0.60168428647164 0.23424398348996 32.065 > 91 93 S 0.78614148496096 0.00000000000000 0.78380407235562 32.065 > 65 94 S 0.78614148496096 0.50000000000000 0.78380407235562 32.065 > 65 95 S 0.50505139150739 0.14831391746646 0.77118327568555 32.065 > 67 96 S 0.50505139150739 0.64831391746646 0.77118327568555 32.065 > 67 97 S 0.61433073285706 0.00000000000000 0.83554399344240 32.065 > 69 98 S 0.61433073285706 0.50000000000000 0.83554399344240 32.065 > 69 99 S 0.61583680328539 0.11364141013267 0.61349441566227 32.065 > 71 100 S 0.61583680328539 0.61364141013267 0.61349441566227 32.065 > 71 101 S 0.38877667399961 0.00000000000000 0.60977868538203 32.065 > 73 102 S 0.38877667399961 0.50000000000000 0.60977868538203 32.065 > 73 103 S 0.50506086869384 0.14831571352836 0.23424398348996 32.065 > 75 104 S 0.50506086869384 0.64831571352836 0.23424398348996 32.065 > 75 105 S 0.61433900465065 0.00000000000000 0.38843851934361 32.065 > 77 106 S 0.61433900465065 0.50000000000000 0.38843851934361 32.065 > 77 107 S 0.38518580469876 0.11222791414114 0.38284137390870 32.065 > 79 108 S 0.38518580469876 0.61222791414114 0.38284137390870 32.065 > 79 109 S 0.61583680328539 0.38635858986733 0.61349441566227 32.065 > 81 110 S 0.61583680328539 0.88635858986733 0.61349441566227 32.065 > 81 111 S 0.50505139150739 0.35168608253354 0.77118327568555 32.065 > 83 112 S 0.50505139150739 0.85168608253354 0.77118327568555 32.065 > 83 113 S 0.38518580469876 0.38777208585886 0.38284137390870 32.065 > 85 114 S 0.38518580469876 0.88777208585886 0.38284137390870 32.065 > 85 115 S 0.38878722131072 0.00000000000000 0.16309479973548 32.065 > 87 116 S 0.38878722131072 0.50000000000000 0.16309479973548 32.065 > 87 117 S 0.21364229963648 0.00000000000000 0.21128012070797 32.065 > 89 118 S 0.21364229963648 0.50000000000000 0.21128012070797 32.065 > 89 119 S 0.50506086869384 0.35168428647164 0.23424398348996 32.065 > 91 120 S 0.50506086869384 0.85168428647164 0.23424398348996 32.065 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2389920 0.0000000 0.1011810 0.0000000 5.4702470 0.0000000 0.1011938 0.0000000 5.1721021 -------------------------- Born effective charges -------------------------- 1 Rb 1.8411573 0.0000000 -0.0421759 -0.0000000 1.6483149 0.0000000 -0.0415898 0.0000000 1.8739450 2 Rb 0.9003458 -0.1696978 0.4654139 -0.1633770 1.1682721 -0.8078315 0.4824083 -0.7813569 2.0064691 3 Rb 2.1758207 -0.7946929 0.0601003 -0.8183778 1.1681506 0.0988162 0.0432227 0.0845856 0.7309781 4 Rb 0.7369596 0.0000000 0.2810959 -0.0000000 1.4987099 0.0000000 0.3514161 0.0000000 1.6563273 5 Rb 1.7510330 0.0000000 0.0157206 -0.0000000 1.4972148 0.0000000 -0.0542473 0.0000000 0.6432028 6 Rb 2.1758207 0.7946929 0.0601003 0.8183778 1.1681506 -0.0988162 0.0432227 -0.0845856 0.7309781 7 Rb 0.6885726 0.0000000 -0.0972916 -0.0000000 2.5782594 0.0000000 -0.0970955 0.0000000 0.7580741 8 Rb 0.9003458 0.1696978 0.4654139 0.1633770 1.1682721 0.8078315 0.4824083 0.7813569 2.0064691 9 Rb 1.3998059 0.2507899 -0.4651776 0.2608577 0.9339142 0.1883971 -0.4648317 0.1813400 1.7132710 10 Rb 1.3998059 -0.2507899 -0.4651776 -0.2608577 0.9339142 -0.1883971 -0.4648317 -0.1813400 1.7132710 11 Tc 0.4404546 -0.3863637 -0.2585242 -0.3261745 1.3562411 0.6921581 -0.1802560 0.7533043 0.8513807 12 Tc 1.1288328 0.0000000 0.6314151 -0.0000000 0.3859199 0.0000000 0.6358916 0.0000000 0.6825958 13 Tc 0.7085408 0.5795458 -0.2604361 0.5541833 1.3553610 -0.5263185 -0.3432243 -0.6107266 0.5942342 14 Tc 0.4404546 0.3863637 -0.2585242 0.3261745 1.3562411 -0.6921581 -0.1802560 -0.7533043 0.8513807 15 Tc 1.1832508 0.0000000 0.7583030 -0.0000000 0.1416889 0.0000000 0.7574448 0.0000000 0.6795564 16 Tc 0.7085408 -0.5795458 -0.2604361 -0.5541833 1.3553610 0.5263185 -0.3432243 0.6107266 0.5942342 17 S -2.6319255 0.0000000 -1.1155577 -0.0000000 -1.0395954 0.0000000 -1.1156331 0.0000000 -1.8877774 18 S -1.3214296 0.6490840 0.5050091 0.7360066 -2.5354139 -1.2547211 0.4337437 -1.1444125 -1.9037471 19 S -0.5255113 0.0000000 0.0002291 -0.0000000 -0.5873123 0.0000000 0.0084263 0.0000000 -1.6391159 20 S -0.8158053 -0.3969387 -0.1998569 -0.4175025 -1.3938969 -0.3016601 -0.1995654 -0.2867920 -0.6780888 21 S -1.4410656 0.0000000 0.1506020 -0.0000000 -0.6175218 0.0000000 0.1261127 0.0000000 -0.4701349 22 S -1.5712740 -0.8821468 0.5160477 -0.9594674 -2.5353269 1.0925524 0.5878055 0.9752305 -1.6534897 23 S -1.5316686 0.0000000 0.3413794 -0.0000000 -0.5871051 0.0000000 0.3340292 0.0000000 -0.6336364 24 S -0.8409162 0.3884626 -0.1596988 0.3709717 -1.1950326 0.2680372 -0.1596064 0.2807680 -0.7300135 25 S -0.8158053 0.3969387 -0.1998569 0.4175025 -1.3938969 0.3016601 -0.1995654 0.2867920 -0.6780888 26 S -1.3214296 -0.6490840 0.5050091 -0.7360066 -2.5354139 1.2547211 0.4337437 1.1444125 -1.9037471 27 S -0.8409162 -0.3884626 -0.1596988 -0.3709717 -1.1950326 -0.2680372 -0.1596064 -0.2807680 -0.7300135 28 S -0.4884175 0.0000000 -0.1893343 -0.0000000 -0.6174217 0.0000000 -0.1638305 0.0000000 -1.4218701 29 S -2.8623029 0.0000000 -1.1401404 -0.0000000 -0.9456889 0.0000000 -1.1403172 0.0000000 -2.1031546 30 S -1.5712740 0.8821468 0.5160477 0.9594674 -2.5353269 -1.0925524 0.5878055 -0.9752305 -1.6534897 ---------------------------------------------------------------------------- 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 3, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 7, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 9, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 43, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 45, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 67, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 69, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 71, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 73, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 75, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 77, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 79, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 87, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Computing fc3[ 89, 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] [-0.0059 0.0000 0.0081] [ 0.0059 0.0000 -0.0081] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:48:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:48:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cm (8) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.174085250049409 -5.262726110000001 0.000000000000000 b 9.174085250049409 5.262726110000001 0.000000000000000 c -6.288500542529628 0.000000000000000 8.708676610741056 Atomic positions (fractional): 1 Rb 0.99190342521769 0.99190342521769 0.98955854773521 85.468 2 Rb 0.00490543279889 0.58499573088667 0.00428577220838 85.468 3 Rb 0.00488591894629 0.58500329963174 0.58092129973233 85.468 4 Rb 0.15828941247030 0.15828941247030 0.87476394674940 85.468 5 Rb 0.15830755031436 0.15830755031436 0.43711234173190 85.468 6 Rb 0.58500329963174 0.00488591894630 0.58092129973233 85.468 7 Rb 0.97412630315808 0.97412630315808 0.47175229683205 85.468 8 Rb 0.58499573088667 0.00490543279889 0.00428577220838 85.468 9 Rb 0.42009296160973 0.80574636201536 0.11056957125582 85.468 10 Rb 0.80574636201536 0.42009296160973 0.11056957125582 85.468 11 Tc 0.37674146883613 0.62631552574540 0.61996986791107 98.000 12 Tc 0.62505082067235 0.62505082067235 0.62270857956602 98.000 13 Tc 0.37674646141039 0.62632098089889 0.37840518519690 98.000 14 Tc 0.62631552574540 0.37674146883612 0.61996986791107 98.000 15 Tc 0.37748122160143 0.37748122160143 0.37513454631637 98.000 16 Tc 0.62632098089889 0.37674646141039 0.37840518519690 98.000 17 S 0.78614148496096 0.78614148496096 0.78380407235562 32.065 18 S 0.20842355657447 0.80167922644030 0.77118327568555 32.065 19 S 0.61433073285707 0.61433073285706 0.83554399344240 32.065 20 S 0.38855398302005 0.84311962355074 0.61349441566227 32.065 21 S 0.38877667399961 0.38877667399961 0.60977868538203 32.065 22 S 0.20842944163711 0.80169229575056 0.23424398348996 32.065 23 S 0.61433900465065 0.61433900465065 0.38843851934361 32.065 24 S 0.16072997641647 0.60964163298104 0.38284137390870 32.065 25 S 0.84311962355074 0.38855398302005 0.61349441566227 32.065 26 S 0.80167922644030 0.20842355657447 0.77118327568555 32.065 27 S 0.60964163298104 0.16072997641647 0.38284137390870 32.065 28 S 0.38878722131072 0.38878722131072 0.16309479973548 32.065 29 S 0.21364229963648 0.21364229963648 0.21128012070797 32.065 30 S 0.80169229575056 0.20842944163711 0.23424398348996 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.348170500098817 0.000000000000000 0.000000000000000 b 0.000000000000000 21.050904440000004 0.000000000000000 c -6.288500542529628 0.000000000000000 8.708676610741056 Atomic positions (fractional): 1 Rb 0.49190342521769 0.25000000000000 0.98955854773521 85.468 > 1 2 Rb 0.49190342521769 0.75000000000000 0.98955854773521 85.468 > 1 3 Rb 0.79495058184278 0.39502257452194 0.00428577220838 85.468 > 3 4 Rb 0.79495058184278 0.89502257452194 0.00428577220838 85.468 > 3 5 Rb 0.79494460928902 0.39502934517136 0.58092129973233 85.468 > 5 6 Rb 0.79494460928902 0.89502934517136 0.58092129973233 85.468 > 5 7 Rb 0.15828941247030 0.00000000000000 0.87476394674940 85.468 > 7 8 Rb 0.15828941247030 0.50000000000000 0.87476394674940 85.468 > 7 9 Rb 0.15830755031436 0.00000000000000 0.43711234173190 85.468 > 9 10 Rb 0.15830755031436 0.50000000000000 0.43711234173190 85.468 > 9 11 Rb 0.79494460928902 0.10497065482864 0.58092129973233 85.468 > 11 12 Rb 0.79494460928902 0.60497065482864 0.58092129973233 85.468 > 11 13 Rb 0.97412630315808 0.00000000000000 0.47175229683205 85.468 > 13 14 Rb 0.97412630315808 0.50000000000000 0.47175229683205 85.468 > 13 15 Rb 0.79495058184278 0.10497742547806 0.00428577220838 85.468 > 15 16 Rb 0.79495058184278 0.60497742547806 0.00428577220838 85.468 > 15 17 Rb 0.61291966181255 0.09641335010141 0.11056957125582 85.468 > 17 18 Rb 0.61291966181255 0.59641335010141 0.11056957125582 85.468 > 17 19 Rb 0.61291966181255 0.40358664989859 0.11056957125582 85.468 > 19 20 Rb 0.61291966181255 0.90358664989859 0.11056957125582 85.468 > 19 21 Rb 0.99190342521769 0.00000000000000 0.98955854773521 85.468 > 1 22 Rb 0.99190342521769 0.50000000000000 0.98955854773521 85.468 > 1 23 Rb 0.29495058184278 0.14502257452194 0.00428577220838 85.468 > 3 24 Rb 0.29495058184278 0.64502257452194 0.00428577220838 85.468 > 3 25 Rb 0.29494460928902 0.14502934517136 0.58092129973233 85.468 > 5 26 Rb 0.29494460928902 0.64502934517136 0.58092129973233 85.468 > 5 27 Rb 0.65828941247030 0.25000000000000 0.87476394674940 85.468 > 7 28 Rb 0.65828941247030 0.75000000000000 0.87476394674940 85.468 > 7 29 Rb 0.65830755031436 0.25000000000000 0.43711234173190 85.468 > 9 30 Rb 0.65830755031436 0.75000000000000 0.43711234173190 85.468 > 9 31 Rb 0.29494460928902 0.35497065482864 0.58092129973233 85.468 > 11 32 Rb 0.29494460928902 0.85497065482864 0.58092129973233 85.468 > 11 33 Rb 0.47412630315808 0.25000000000000 0.47175229683205 85.468 > 13 34 Rb 0.47412630315808 0.75000000000000 0.47175229683205 85.468 > 13 35 Rb 0.29495058184278 0.35497742547806 0.00428577220838 85.468 > 15 36 Rb 0.29495058184278 0.85497742547806 0.00428577220838 85.468 > 15 37 Rb 0.11291966181255 0.34641335010141 0.11056957125582 85.468 > 17 38 Rb 0.11291966181255 0.84641335010141 0.11056957125582 85.468 > 17 39 Rb 0.11291966181255 0.15358664989859 0.11056957125582 85.468 > 19 40 Rb 0.11291966181255 0.65358664989859 0.11056957125582 85.468 > 19 41 Tc 0.00152849729076 0.31239351422732 0.61996986791107 98.000 > 41 42 Tc 0.00152849729076 0.81239351422732 0.61996986791107 98.000 > 41 43 Tc 0.12505082067235 0.25000000000000 0.62270857956602 98.000 > 43 44 Tc 0.12505082067235 0.75000000000000 0.62270857956602 98.000 > 43 45 Tc 0.00153372115464 0.31239362987213 0.37840518519690 98.000 > 45 46 Tc 0.00153372115464 0.81239362987213 0.37840518519690 98.000 > 45 47 Tc 0.00152849729076 0.18760648577268 0.61996986791107 98.000 > 47 48 Tc 0.00152849729076 0.68760648577268 0.61996986791107 98.000 > 47 49 Tc 0.87748122160143 0.25000000000000 0.37513454631637 98.000 > 49 50 Tc 0.87748122160143 0.75000000000000 0.37513454631637 98.000 > 49 51 Tc 0.00153372115464 0.18760637012787 0.37840518519690 98.000 > 51 52 Tc 0.00153372115464 0.68760637012787 0.37840518519690 98.000 > 51 53 Tc 0.50152849729076 0.06239351422732 0.61996986791107 98.000 > 41 54 Tc 0.50152849729076 0.56239351422732 0.61996986791107 98.000 > 41 55 Tc 0.62505082067235 0.00000000000000 0.62270857956602 98.000 > 43 56 Tc 0.62505082067235 0.50000000000000 0.62270857956602 98.000 > 43 57 Tc 0.50153372115464 0.06239362987213 0.37840518519690 98.000 > 45 58 Tc 0.50153372115464 0.56239362987213 0.37840518519690 98.000 > 45 59 Tc 0.50152849729076 0.43760648577268 0.61996986791107 98.000 > 47 60 Tc 0.50152849729076 0.93760648577268 0.61996986791107 98.000 > 47 61 Tc 0.37748122160143 0.00000000000000 0.37513454631637 98.000 > 49 62 Tc 0.37748122160143 0.50000000000000 0.37513454631637 98.000 > 49 63 Tc 0.50153372115464 0.43760637012787 0.37840518519690 98.000 > 51 64 Tc 0.50153372115464 0.93760637012787 0.37840518519690 98.000 > 51 65 S 0.28614148496096 0.25000000000000 0.78380407235562 32.065 > 65 66 S 0.28614148496096 0.75000000000000 0.78380407235562 32.065 > 65 67 S 0.00505139150739 0.39831391746646 0.77118327568555 32.065 > 67 68 S 0.00505139150739 0.89831391746646 0.77118327568555 32.065 > 67 69 S 0.11433073285707 0.25000000000000 0.83554399344240 32.065 > 69 70 S 0.11433073285707 0.75000000000000 0.83554399344240 32.065 > 69 71 S 0.11583680328539 0.36364141013267 0.61349441566227 32.065 > 71 72 S 0.11583680328539 0.86364141013267 0.61349441566227 32.065 > 71 73 S 0.88877667399961 0.25000000000000 0.60977868538203 32.065 > 73 74 S 0.88877667399961 0.75000000000000 0.60977868538203 32.065 > 73 75 S 0.00506086869384 0.39831571352836 0.23424398348996 32.065 > 75 76 S 0.00506086869384 0.89831571352836 0.23424398348996 32.065 > 75 77 S 0.11433900465065 0.25000000000000 0.38843851934361 32.065 > 77 78 S 0.11433900465065 0.75000000000000 0.38843851934361 32.065 > 77 79 S 0.88518580469876 0.36222791414114 0.38284137390870 32.065 > 79 80 S 0.88518580469876 0.86222791414114 0.38284137390870 32.065 > 79 81 S 0.11583680328539 0.13635858986733 0.61349441566227 32.065 > 81 82 S 0.11583680328539 0.63635858986733 0.61349441566227 32.065 > 81 83 S 0.00505139150739 0.10168608253354 0.77118327568555 32.065 > 83 84 S 0.00505139150739 0.60168608253354 0.77118327568555 32.065 > 83 85 S 0.88518580469876 0.13777208585886 0.38284137390870 32.065 > 85 86 S 0.88518580469876 0.63777208585886 0.38284137390870 32.065 > 85 87 S 0.88878722131072 0.25000000000000 0.16309479973548 32.065 > 87 88 S 0.88878722131072 0.75000000000000 0.16309479973548 32.065 > 87 89 S 0.71364229963648 0.25000000000000 0.21128012070797 32.065 > 89 90 S 0.71364229963648 0.75000000000000 0.21128012070797 32.065 > 89 91 S 0.00506086869384 0.10168428647164 0.23424398348996 32.065 > 91 92 S 0.00506086869384 0.60168428647164 0.23424398348996 32.065 > 91 93 S 0.78614148496096 0.00000000000000 0.78380407235562 32.065 > 65 94 S 0.78614148496096 0.50000000000000 0.78380407235562 32.065 > 65 95 S 0.50505139150739 0.14831391746646 0.77118327568555 32.065 > 67 96 S 0.50505139150739 0.64831391746646 0.77118327568555 32.065 > 67 97 S 0.61433073285706 0.00000000000000 0.83554399344240 32.065 > 69 98 S 0.61433073285706 0.50000000000000 0.83554399344240 32.065 > 69 99 S 0.61583680328539 0.11364141013267 0.61349441566227 32.065 > 71 100 S 0.61583680328539 0.61364141013267 0.61349441566227 32.065 > 71 101 S 0.38877667399961 0.00000000000000 0.60977868538203 32.065 > 73 102 S 0.38877667399961 0.50000000000000 0.60977868538203 32.065 > 73 103 S 0.50506086869384 0.14831571352836 0.23424398348996 32.065 > 75 104 S 0.50506086869384 0.64831571352836 0.23424398348996 32.065 > 75 105 S 0.61433900465065 0.00000000000000 0.38843851934361 32.065 > 77 106 S 0.61433900465065 0.50000000000000 0.38843851934361 32.065 > 77 107 S 0.38518580469876 0.11222791414114 0.38284137390870 32.065 > 79 108 S 0.38518580469876 0.61222791414114 0.38284137390870 32.065 > 79 109 S 0.61583680328539 0.38635858986733 0.61349441566227 32.065 > 81 110 S 0.61583680328539 0.88635858986733 0.61349441566227 32.065 > 81 111 S 0.50505139150739 0.35168608253354 0.77118327568555 32.065 > 83 112 S 0.50505139150739 0.85168608253354 0.77118327568555 32.065 > 83 113 S 0.38518580469876 0.38777208585886 0.38284137390870 32.065 > 85 114 S 0.38518580469876 0.88777208585886 0.38284137390870 32.065 > 85 115 S 0.38878722131072 0.00000000000000 0.16309479973548 32.065 > 87 116 S 0.38878722131072 0.50000000000000 0.16309479973548 32.065 > 87 117 S 0.21364229963648 0.00000000000000 0.21128012070797 32.065 > 89 118 S 0.21364229963648 0.50000000000000 0.21128012070797 32.065 > 89 119 S 0.50506086869384 0.35168428647164 0.23424398348996 32.065 > 91 120 S 0.50506086869384 0.85168428647164 0.23424398348996 32.065 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2389920 0.0000000 0.1011810 0.0000000 5.4702470 0.0000000 0.1011938 0.0000000 5.1721021 -------------------------- Born effective charges -------------------------- 1 Rb 1.8411573 0.0000000 -0.0421759 -0.0000000 1.6483149 0.0000000 -0.0415898 0.0000000 1.8739450 2 Rb 0.9003458 -0.1696978 0.4654139 -0.1633770 1.1682721 -0.8078315 0.4824083 -0.7813569 2.0064691 3 Rb 2.1758207 -0.7946929 0.0601003 -0.8183778 1.1681506 0.0988162 0.0432227 0.0845856 0.7309781 4 Rb 0.7369596 0.0000000 0.2810959 -0.0000000 1.4987099 0.0000000 0.3514161 0.0000000 1.6563273 5 Rb 1.7510330 0.0000000 0.0157206 -0.0000000 1.4972148 0.0000000 -0.0542473 0.0000000 0.6432028 6 Rb 2.1758207 0.7946929 0.0601003 0.8183778 1.1681506 -0.0988162 0.0432227 -0.0845856 0.7309781 7 Rb 0.6885726 0.0000000 -0.0972916 -0.0000000 2.5782594 0.0000000 -0.0970955 0.0000000 0.7580741 8 Rb 0.9003458 0.1696978 0.4654139 0.1633770 1.1682721 0.8078315 0.4824083 0.7813569 2.0064691 9 Rb 1.3998059 0.2507899 -0.4651776 0.2608577 0.9339142 0.1883971 -0.4648317 0.1813400 1.7132710 10 Rb 1.3998059 -0.2507899 -0.4651776 -0.2608577 0.9339142 -0.1883971 -0.4648317 -0.1813400 1.7132710 11 Tc 0.4404546 -0.3863637 -0.2585242 -0.3261745 1.3562411 0.6921581 -0.1802560 0.7533043 0.8513807 12 Tc 1.1288328 0.0000000 0.6314151 -0.0000000 0.3859199 0.0000000 0.6358916 0.0000000 0.6825958 13 Tc 0.7085408 0.5795458 -0.2604361 0.5541833 1.3553610 -0.5263185 -0.3432243 -0.6107266 0.5942342 14 Tc 0.4404546 0.3863637 -0.2585242 0.3261745 1.3562411 -0.6921581 -0.1802560 -0.7533043 0.8513807 15 Tc 1.1832508 0.0000000 0.7583030 -0.0000000 0.1416889 0.0000000 0.7574448 0.0000000 0.6795564 16 Tc 0.7085408 -0.5795458 -0.2604361 -0.5541833 1.3553610 0.5263185 -0.3432243 0.6107266 0.5942342 17 S -2.6319255 0.0000000 -1.1155577 -0.0000000 -1.0395954 0.0000000 -1.1156331 0.0000000 -1.8877774 18 S -1.3214296 0.6490840 0.5050091 0.7360066 -2.5354139 -1.2547211 0.4337437 -1.1444125 -1.9037471 19 S -0.5255113 0.0000000 0.0002291 -0.0000000 -0.5873123 0.0000000 0.0084263 0.0000000 -1.6391159 20 S -0.8158053 -0.3969387 -0.1998569 -0.4175025 -1.3938969 -0.3016601 -0.1995654 -0.2867920 -0.6780888 21 S -1.4410656 0.0000000 0.1506020 -0.0000000 -0.6175218 0.0000000 0.1261127 0.0000000 -0.4701349 22 S -1.5712740 -0.8821468 0.5160477 -0.9594674 -2.5353269 1.0925524 0.5878055 0.9752305 -1.6534897 23 S -1.5316686 0.0000000 0.3413794 -0.0000000 -0.5871051 0.0000000 0.3340292 0.0000000 -0.6336364 24 S -0.8409162 0.3884626 -0.1596988 0.3709717 -1.1950326 0.2680372 -0.1596064 0.2807680 -0.7300135 25 S -0.8158053 0.3969387 -0.1998569 0.4175025 -1.3938969 0.3016601 -0.1995654 0.2867920 -0.6780888 26 S -1.3214296 -0.6490840 0.5050091 -0.7360066 -2.5354139 1.2547211 0.4337437 1.1444125 -1.9037471 27 S -0.8409162 -0.3884626 -0.1596988 -0.3709717 -1.1950326 -0.2680372 -0.1596064 -0.2807680 -0.7300135 28 S -0.4884175 0.0000000 -0.1893343 -0.0000000 -0.6174217 0.0000000 -0.1638305 0.0000000 -1.4218701 29 S -2.8623029 0.0000000 -1.1401404 -0.0000000 -0.9456889 0.0000000 -1.1403172 0.0000000 -2.1031546 30 S -1.5712740 0.8821468 0.5160477 0.9594674 -2.5353269 -1.0925524 0.5878055 -0.9752305 -1.6534897 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 0.44, Number of G-points: 303, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) --------------------