dpdata error
#1174
Replies: 2 comments
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plz check your outcar and grep the string "88510.61723112255.68642" to see what happens. |
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I guess this is two numbers 88510.61723 and 112255.68642. It's unusual to get that big numbers. |
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When i use dpdata to convert OUTCAR file to raw file, there is some errors as followings:
Traceback (most recent call last):
File "D:\data\data.py", line 4, in
vasp_multi_systems = dpdata.MultiSystems.from_dir(dir_name='./msst1/', file_name='*.OUTCAR', fmt='vasp/outcar')
File "C:\Program Files\Python38\lib\site-packages\dpdata\system.py", line 1496, in from_dir
multi_systems.append(LabeledSystem(file_name=target_file, fmt=fmt, type_map=type_map))
File "C:\Program Files\Python38\lib\site-packages\dpdata\system.py", line 1050, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "C:\Program Files\Python38\lib\site-packages\dpdata\system.py", line 141, in from_fmt
func(self, file_name, **kwargs)
File "C:\Program Files\Python38\lib\site-packages\dpdata\system.py", line 1168, in from_vasp_outcar
= dpdata.vasp.outcar.get_frames(file_name, begin = begin, step = step)
File "C:\Program Files\Python38\lib\site-packages\dpdata\vasp\outcar.py", line 65, in get_frames
coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm)
File "C:\Program Files\Python38\lib\site-packages\dpdata\vasp\outcar.py", line 115, in analyze_block
tmp_v = [float(ss) for ss in ii.split()[2:8]]
File "C:\Program Files\Python38\lib\site-packages\dpdata\vasp\outcar.py", line 115, in
tmp_v = [float(ss) for ss in ii.split()[2:8]]
ValueError: could not convert string to float: '88510.61723112255.68642'
how to fix it? thank you
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