[ase-users] Can't parse vasp output

[Marco Di Gennaro]

Hello,

I have a vasp output which has run correctly and produced all output files.
The input has been taken from Materials Project (mp-997182),
but still I am not able to read it with ase.io.trajectories

Specifically:

>>> ase.io.read( 'log_vasp', index = ":", format='vasp-out' )
would return an empty list, while

>>> ase.io.read( 'log_vasp', index = 0, format='vasp-out' )
> Traceback (most recent call last):
>   File "<stdin>", line 1, in <module>
 > File "/scicore/home/lilienfeld/digennar/anaconda3/lib/python3.6/site-packages/ase/io/formats.py", line 428, in read
>     parallel=parallel, **kwargs))
> StopIteration

and
>>> ase_isolated  = ase.io.read( 'log_vasp', index = -1, format='vasp-out' )
> Traceback (most recent call last):
>   File "<stdin>", line 1, in <module>
>   File "/scicore/home/lilienfeld/digennar/anaconda3/lib/python3.6/site-packages/ase/io/formats.py", line 428, in read
>     parallel=parallel, **kwargs))
>   File "/scicore/home/lilienfeld/digennar/anaconda3/lib/python3.6/site-packages/ase/io/formats.py", line 485, in _iread
>     for dct in io.read(fd, *args, **kwargs):
>   File "/scicore/home/lilienfeld/digennar/anaconda3/lib/python3.6/site-packages/ase/io/formats.py", line 315, in wrap_read_function
>     for atoms in read(filename, index, **kwargs):
>   File "/scicore/home/lilienfeld/digennar/anaconda3/lib/python3.6/site-packages/ase/io/vasp.py", line 354, in read_vasp_out
>     return [images[i] for i in range(start, stop, step)]
>   File "/scicore/home/lilienfeld/digennar/anaconda3/lib/python3.6/site-packages/ase/io/vasp.py", line 354, in <listcomp>
>     return [images[i] for i in range(start, stop, step)]
> IndexError: list index out of range

can anyone explain me what is going on?
Thanks

MDG

Marco Di Gennaro, Dr.
Nccr MARVEL - University of Basel
Phone +41 61 267 3846
Klingelbergstrasse 80, Office 5.10

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