Regarding the data processing issues after performing overlap in OpenMX #10
Description
Hello, I have now used OpenMX to perform the overlap calculation, then used DeepBack to convert the data, and later I intended to use DeepDock to upgrade the data. However, after converting the data, the folder contains the following contents.
overlapdata/0:
config.ini hamiltonians.h5 log openmx.dat openmx_rst openmx.xyz output POSCAR site_positions.dat
element.dat lat.dat openmx.cif openmx.out openmx.scfout orbital_types.dat overlaps.h5 rlat.dat
/0/openmx_rst:
openmx.ftCvna openmx.ftnlp openmx.ftpao openmx.ftPEvna openmx.ftProPAO
/0/output:
overlaps_0.h5 overlaps_17.h5 overlaps_24.h5 overlaps_31.h5 overlaps_39.h5 overlaps_46.h5 overlaps_53.h5 overlaps_6.h5
overlaps_10.h5 overlaps_18.h5 overlaps_25.h5 overlaps_32.h5 overlaps_3.h5 overlaps_47.h5 overlaps_54.h5 overlaps_7.h5
overlaps_11.h5 overlaps_19.h5 overlaps_26.h5 overlaps_33.h5 overlaps_40.h5 overlaps_48.h5 overlaps_55.h5 overlaps_8.h5
overlaps_12.h5 overlaps_1.h5 overlaps_27.h5 overlaps_34.h5 overlaps_41.h5 overlaps_49.h5 overlaps_56.h5 overlaps_9.h5
overlaps_13.h5 overlaps_20.h5 overlaps_28.h5 overlaps_35.h5 overlaps_42.h5 overlaps_4.h5 overlaps_57.h5
overlaps_14.h5 overlaps_21.h5 overlaps_29.h5 overlaps_36.h5 overlaps_43.h5 overlaps_50.h5 overlaps_58.h5
overlaps_15.h5 overlaps_22.h5 overlaps_2.h5 overlaps_37.h5 overlaps_44.h5 overlaps_51.h5 overlaps_59.h5
overlaps_16.h5 overlaps_23.h5 overlaps_30.h5 overlaps_38.h5 overlaps_45.h5 overlaps_52.h5 overlaps_5.h5
But after I ran the command "dock convert deeph upgrade -t -1 --force ./overlapdata/0 ./new_overlapdata", an error occurred.
Data: 0it [00:00, ?it/s]Skip . because of missing necessary files.
Data: 0it [00:00, ?it/s]
[done] Translation completed successfully!
I would like to know what the necessary file is for this conversion to fail. I want to know what the necessary file is and how to solve this problem.I am looking forward to your reply.