[BUG] OUTCAR transformation
mukui123 opened this issue · 4 comments
Bug summary
I encountered an error converting OUTCAR data using DPData
IndexError: list index out of range
DeePMD-kit Version
2.0.4
TensorFlow Version
2.8.2
How did you download the software?
conda
Input Files, Running Commands, Error Log, etc.
Running Commands：
import dpdata
dsys = dpdata.LabeledSystem('OUTCAR')
Error Log：
Traceback (most recent call last):
File "", line 1, in
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/system.py", line 227, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/system.py", line 253, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/system.py", line 1013, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/plugins/vasp.py", line 68, in from_labeled_system
= dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step, ml=ml)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/vasp/outcar.py", line 71, in get_frames
coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm, ml)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/vasp/outcar.py", line 134, in analyze_block
virial[0][2] = tmp_v[5]
IndexError: list index out of range
Steps to Reproduce
There is no steps
Further Information, Files, and Links
No response
Could you provide OUTCAR to help reproduce the problem?
Now the dpdata searches the 14th line below stress label "FORCE on cell =-STRESS in cart. coord. units (eV):" for the stress in unit kB.
However, in the provided OUTCAR, an additional line begin with vdW is printed in the contributions of the stress :
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.80899 492.80899 492.80899
Ewald 8536.18391 11867.57817 -4214.23543 2306.51812 1745.66620 2480.45947
Hartree 20289.49802 23931.98883 7587.98364 2034.10041 1430.79791 1905.44248
E(xc) -3960.71383 -3962.47977 -3959.61876 0.47636 0.91488 2.27594
Local -38904.62986-46019.60530-13477.98151 -4305.04525 -3138.43928 -4313.69686
n-local -2525.59193 -2550.73776 -2554.78727 4.06867 7.95989 3.44983
augment 330.50066 341.68472 329.89722 -4.05644 -3.65497 -3.86779
Kinetic 15929.30340 16070.55648 15954.89871 -60.96604 -52.75084 -29.43102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -8.07804 -9.17877 -8.44233 -0.32112 -0.11783 -0.15559
-------------------------------------------------------------------------------------
Total 179.28132 162.61559 150.52327 -25.22529 -9.62402 44.47645
in kB 35.90506 32.56738 30.14562 -5.05192 -1.92742 8.90740
thus the line index shift should be 15 for this OUTCAR.
@njzjz have any suggestion on how to fix? Searching for the first line below the stress label and begin with "in kB"?
Thank you very much！！！