How RAW file generate?

[tonystarkiss]

I have got a OUTCAR file by VASP , How can I convert it to energy.raw and force.raw?

[njzjz]

import dpdata
d_outcar = dpdata.LabeledSystem('OUTCAR')
d_outcar.to('deepmd/raw', 'dpmd_raw')

See https://github.com/deepmodeling/dpdata#load-data for detail.

[njzjz]

By the way, you can directly generate numpy files using

d_outcar.to('deepmd/npy', 'dpmd_npy')

[tonystarkiss]

d_poscar = dpdata.System('my.POSCAR')
d_poscar.to("deepmd/raw", "dpmd_raw1")
dpdata.LabeledSystem('OUTCAR')
Traceback (most recent call last):
File "", line 1, in
File "/data/dpdata/dpdata/system.py", line 877, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/data/dpdata/dpdata/system.py", line 118, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/data/dpdata/dpdata/system.py", line 884, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/data/dpdata/dpdata/plugins/vasp.py", line 65, in from_labeled_system
= dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step)
File "/data/dpdata/dpdata/vasp/outcar.py", line 65, in get_frames
coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm)
File "/data/dpdata/dpdata/vasp/outcar.py", line 128, in analyze_block
tmp_l = lines[jj]
IndexError: list index out of range

[tonystarkiss]

How to solve index out of range?

[njzjz]

@AnguseZhang

[amcadmus]

Could you please provide the OUTCAR so we can reproduce the error.

[tonystarkiss]

I have solved the issue, thanks.
my OUTCAR file the last Iteration loop is abnormal interrupted, when I delete the uncompleted loop, dpdata.LabeledSystem('OUTCAR') succeed.