# Fileset

[LTC-calc.log](https://mdr.nims.go.jp/filesets/24f10a5a-ee9a-4f41-8d34-0b097cbe6a1a/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 Rb5Tc3S7 / Cm (8) / materials id 685928](https://mdr.nims.go.jp/datasets/98f07e48-f200-4e51-bf63-9d04978c50b8)

## Fulltext

------------------------------------ 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 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings:  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    8.708676610741056Atomic 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    8.708676610741056Atomic 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    8.708676610741056Atomic 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: 360/360Permutation basis: 19278/19278Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 8307Number of blocks in projector: 8307Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 294--- Eigsh_solver_block: 1 / 294 ---Block_size: 1944Use 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: 1512Use 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: 1512Use 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: 1017Use 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: 1017Use 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: 1017Use 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: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 9 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 10 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 11 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 12 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 13 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 14 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 15 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 16 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 17 / 294 ---Block_size: 1Use standard eigh solver.--- 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solver.--- Eigsh_solver_block: 45 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 46 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 47 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 48 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 49 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 50 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 51 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 52 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 53 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 54 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 55 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 56 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 57 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 58 / 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standard eigh solver.--- Eigsh_solver_block: 219 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 220 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 221 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 222 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 223 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 224 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 225 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 226 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 227 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 228 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 229 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 230 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 231 / 294 ---Block_size: 1Use standard eigh solver.--- 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standard eigh solver.--- Eigsh_solver_block: 259 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 260 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 261 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 262 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 263 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 264 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 265 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 266 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 267 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 268 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 269 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 270 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 271 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 272 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 273 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 274 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 275 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 276 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 277 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 278 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 279 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 280 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 281 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 282 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 283 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 284 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 285 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 286 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 287 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 288 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 289 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 290 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 291 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 292 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 293 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 294 / 294 ---Block_size: 1Use 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-----Solver_atoms: 1 -- 120 / 120Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 1840 - Time: 2.341Solver_block: 200 / 1840 - Time: 2.082Solver_block: 300 / 1840 - Time: 2.089Solver_block: 400 / 1840 - Time: 2.084Solver_block: 500 / 1840 - Time: 2.080Solver_block: 600 / 1840 - Time: 2.093Solver_block: 700 / 1840 - Time: 2.084Solver_block: 800 / 1840 - Time: 2.083Solver_block: 900 / 1840 - Time: 2.082Solver_block: 1000 / 1840 - Time: 2.087Solver_block: 1100 / 1840 - Time: 2.087Solver_block: 1200 / 1840 - Time: 2.091Solver_block: 1300 / 1840 - Time: 2.087Solver_block: 1400 / 1840 - Time: 2.094Solver_block: 1500 / 1840 - Time: 2.090Solver_block: 1600 / 1840 - Time: 2.080Solver_block: 1700 / 1840 - Time: 2.093Solver_block: 1800 / 1840 - Time: 2.091Solver_block: 1840 / 1840 - Time: 1.036Solver: 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: 360/360Permutation basis: 19278/19278Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 8307Number of blocks in projector: 8307Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 294--- Eigsh_solver_block: 1 / 294 ---Block_size: 1944Use 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: 1512Use 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: 1512Use 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: 1017Use 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: 1017Use 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: 1017Use 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: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 9 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 10 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 11 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 12 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 13 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 14 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 15 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 16 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 17 / 294 ---Block_size: 1Use standard eigh solver.--- 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standard eigh solver.--- Eigsh_solver_block: 179 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 180 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 181 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 182 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 183 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 184 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 185 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 186 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 187 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 188 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 189 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 190 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 191 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 192 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 193 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 194 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 195 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 196 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 197 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 198 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 199 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 200 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 201 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 202 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 203 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 204 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 205 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 206 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 207 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 208 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 209 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 210 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 211 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 212 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 213 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 214 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 215 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 216 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 217 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 218 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 219 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 220 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 221 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 222 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 223 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 224 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 225 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 226 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 227 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 228 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 229 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 230 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 231 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 232 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 233 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 234 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 235 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 236 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 237 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 238 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 239 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 240 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 241 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 242 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 243 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 244 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 245 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 246 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 247 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 248 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 249 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 250 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 251 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 252 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 253 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 254 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 255 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 256 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 257 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 258 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 259 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 260 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 261 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 262 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 263 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 264 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 265 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 266 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 267 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 268 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 269 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 270 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 271 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 272 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 273 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 274 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 275 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 276 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 277 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 278 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 279 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 280 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 281 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 282 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 283 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 284 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 285 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 286 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 287 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 288 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 289 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 290 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 291 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 292 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 293 / 294 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 294 / 294 ---Block_size: 1Use 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: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 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 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 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    8.708676610741056Atomic 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    8.708676610741056Atomic 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): 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 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 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal 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    8.708676610741056Atomic 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    8.708676610741056Atomic 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): 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 ... [ 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: 0.11Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------