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It looks that no force is printed in your outcar except frame 1. |
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Hi there,
I have met the common issue in this community. But I looked through a few questions and answers and didn't find a suitable solution.
I am trying to add some data to the existing database with VASP calculations. While the OUTCAR generated by ionic relaxation can be read normally, attempting to read the OUTCAR generated by AIMD calculations results in the following error.
_File "C:\Users\2023_CIPS\adddata\dp\switch.py", line 10, in
dpdata.LabeledSystem('OUTCAR').to('deepmd/npy', 'dataaimd', set_size=50)
File "C:\Users\Anaconda3\envs\tf\lib\site-packages\dpdata\system.py", line 881, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "C:\Users\Anaconda3\envs\tf\lib\site-packages\dpdata\system.py", line 127, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "C:\Users\Anaconda3\envs\tf\lib\site-packages\dpdata\system.py", line 888, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "C:\Users\Anaconda3\envs\tf\lib\site-packages\dpdata\plugins\vasp.py", line 67, in from_labeled_system
= dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step)
File "C:\Users\Anaconda3\envs\tf\lib\site-packages\dpdata\vasp\outcar.py", line 69, in get_frames
coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm)
File "C:\Users\Anaconda3\envs\tf\lib\site-packages\dpdata\vasp\outcar.py", line 105, in analyze_block
assert((force is not None) and len(coord) > 0 and len(cell) > 0)
AssertionError_
OUTCAR.zip
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